Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2BC4_oP84_33_6a_3a_12a-001

This structure originally had the label A2BC4_oP84_33_6a_3a_12a. Calls to that address will be redirected here.

If you are using this page, please cite:
D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

Links to this page

https://aflow.org/p/S26L
or https://aflow.org/p/A2BC4_oP84_33_6a_3a_12a-001
or PDF Version

CaB$_{2}$O$_{4}$ (III) Structure: A2BC4_oP84_33_6a_3a_12a-001

Picture of Structure; Click for Big Picture
Prototype B$_{2}$CaO$_{4}$
AFLOW prototype label A2BC4_oP84_33_6a_3a_12a-001
ICSD 23240
Pearson symbol oP84
Space group number 33
Space group symbol $Pna2_1$
AFLOW prototype command aflow --proto=A2BC4_oP84_33_6a_3a_12a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak y_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}, \allowbreak x_{15}, \allowbreak y_{15}, \allowbreak z_{15}, \allowbreak x_{16}, \allowbreak y_{16}, \allowbreak z_{16}, \allowbreak x_{17}, \allowbreak y_{17}, \allowbreak z_{17}, \allowbreak x_{18}, \allowbreak y_{18}, \allowbreak z_{18}, \allowbreak x_{19}, \allowbreak y_{19}, \allowbreak z_{19}, \allowbreak x_{20}, \allowbreak y_{20}, \allowbreak z_{20}, \allowbreak x_{21}, \allowbreak y_{21}, \allowbreak z_{21}$

  • CaB$_{2}$O$_{4}$ exists in at least four phases (Marezio, 1969):
    • The ground state, stable below 1.2 GPa, Strukturbericht $E3_{2}$
    • Orthorhombic high pressure structure, stable between 1.2 and 1.5 GPa, presumably Calciborite
    • Orthorhombic high pressure structure, stable between 1.5 and 2.5 GPa (this structure)
    • Cubic high pressure structure, stable between 2.5 and 4.0 GPa

\[ \begin{array}{ccc} \mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ = $a x_{1} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ (4a) B I
$\mathbf{B_{2}}$ = $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{1} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B I
$\mathbf{B_{3}}$ = $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ = $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ (4a) B I
$\mathbf{B_{4}}$ = $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B I
$\mathbf{B_{5}}$ = $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $a x_{2} \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ (4a) B II
$\mathbf{B_{6}}$ = $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{2} \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B II
$\mathbf{B_{7}}$ = $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ (4a) B II
$\mathbf{B_{8}}$ = $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B II
$\mathbf{B_{9}}$ = $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ (4a) B III
$\mathbf{B_{10}}$ = $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B III
$\mathbf{B_{11}}$ = $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ = $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ (4a) B III
$\mathbf{B_{12}}$ = $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B III
$\mathbf{B_{13}}$ = $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ (4a) B IV
$\mathbf{B_{14}}$ = $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B IV
$\mathbf{B_{15}}$ = $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ (4a) B IV
$\mathbf{B_{16}}$ = $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B IV
$\mathbf{B_{17}}$ = $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ = $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ (4a) B V
$\mathbf{B_{18}}$ = $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B V
$\mathbf{B_{19}}$ = $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ = $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ (4a) B V
$\mathbf{B_{20}}$ = $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B V
$\mathbf{B_{21}}$ = $x_{6} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ = $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ (4a) B VI
$\mathbf{B_{22}}$ = $- x_{6} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B VI
$\mathbf{B_{23}}$ = $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ = $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ (4a) B VI
$\mathbf{B_{24}}$ = $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) B VI
$\mathbf{B_{25}}$ = $x_{7} \, \mathbf{a}_{1}+y_{7} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ = $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ (4a) Ca I
$\mathbf{B_{26}}$ = $- x_{7} \, \mathbf{a}_{1}- y_{7} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) Ca I
$\mathbf{B_{27}}$ = $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{7} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ = $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{7} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ (4a) Ca I
$\mathbf{B_{28}}$ = $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{7} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{7} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) Ca I
$\mathbf{B_{29}}$ = $x_{8} \, \mathbf{a}_{1}+y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ = $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ (4a) Ca II
$\mathbf{B_{30}}$ = $- x_{8} \, \mathbf{a}_{1}- y_{8} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) Ca II
$\mathbf{B_{31}}$ = $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{8} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ = $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{8} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ (4a) Ca II
$\mathbf{B_{32}}$ = $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{8} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{8} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) Ca II
$\mathbf{B_{33}}$ = $x_{9} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ = $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ (4a) Ca III
$\mathbf{B_{34}}$ = $- x_{9} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) Ca III
$\mathbf{B_{35}}$ = $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{9} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ = $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{9} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ (4a) Ca III
$\mathbf{B_{36}}$ = $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{9} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{9} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) Ca III
$\mathbf{B_{37}}$ = $x_{10} \, \mathbf{a}_{1}+y_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ = $a x_{10} \,\mathbf{\hat{x}}+b y_{10} \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ (4a) O I
$\mathbf{B_{38}}$ = $- x_{10} \, \mathbf{a}_{1}- y_{10} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{10} \,\mathbf{\hat{x}}- b y_{10} \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O I
$\mathbf{B_{39}}$ = $\left(x_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{10} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ = $a \left(x_{10} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{10} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ (4a) O I
$\mathbf{B_{40}}$ = $- \left(x_{10} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{10} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{10} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{10} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O I
$\mathbf{B_{41}}$ = $x_{11} \, \mathbf{a}_{1}+y_{11} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ = $a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ (4a) O II
$\mathbf{B_{42}}$ = $- x_{11} \, \mathbf{a}_{1}- y_{11} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O II
$\mathbf{B_{43}}$ = $\left(x_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{11} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ = $a \left(x_{11} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{11} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ (4a) O II
$\mathbf{B_{44}}$ = $- \left(x_{11} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{11} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{11} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{11} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O II
$\mathbf{B_{45}}$ = $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ = $a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ (4a) O III
$\mathbf{B_{46}}$ = $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O III
$\mathbf{B_{47}}$ = $\left(x_{12} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{12} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ = $a \left(x_{12} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{12} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ (4a) O III
$\mathbf{B_{48}}$ = $- \left(x_{12} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{12} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{12} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{12} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O III
$\mathbf{B_{49}}$ = $x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ = $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ (4a) O IV
$\mathbf{B_{50}}$ = $- x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O IV
$\mathbf{B_{51}}$ = $\left(x_{13} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{13} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ = $a \left(x_{13} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{13} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ (4a) O IV
$\mathbf{B_{52}}$ = $- \left(x_{13} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{13} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{13} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{13} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O IV
$\mathbf{B_{53}}$ = $x_{14} \, \mathbf{a}_{1}+y_{14} \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ = $a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ (4a) O V
$\mathbf{B_{54}}$ = $- x_{14} \, \mathbf{a}_{1}- y_{14} \, \mathbf{a}_{2}+\left(z_{14} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c \left(z_{14} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O V
$\mathbf{B_{55}}$ = $\left(x_{14} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{14} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ = $a \left(x_{14} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{14} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ (4a) O V
$\mathbf{B_{56}}$ = $- \left(x_{14} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{14} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{14} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{14} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{14} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{14} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O V
$\mathbf{B_{57}}$ = $x_{15} \, \mathbf{a}_{1}+y_{15} \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ = $a x_{15} \,\mathbf{\hat{x}}+b y_{15} \,\mathbf{\hat{y}}+c z_{15} \,\mathbf{\hat{z}}$ (4a) O VI
$\mathbf{B_{58}}$ = $- x_{15} \, \mathbf{a}_{1}- y_{15} \, \mathbf{a}_{2}+\left(z_{15} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{15} \,\mathbf{\hat{x}}- b y_{15} \,\mathbf{\hat{y}}+c \left(z_{15} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O VI
$\mathbf{B_{59}}$ = $\left(x_{15} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{15} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ = $a \left(x_{15} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{15} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{15} \,\mathbf{\hat{z}}$ (4a) O VI
$\mathbf{B_{60}}$ = $- \left(x_{15} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{15} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{15} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{15} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{15} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{15} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O VI
$\mathbf{B_{61}}$ = $x_{16} \, \mathbf{a}_{1}+y_{16} \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ = $a x_{16} \,\mathbf{\hat{x}}+b y_{16} \,\mathbf{\hat{y}}+c z_{16} \,\mathbf{\hat{z}}$ (4a) O VII
$\mathbf{B_{62}}$ = $- x_{16} \, \mathbf{a}_{1}- y_{16} \, \mathbf{a}_{2}+\left(z_{16} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{16} \,\mathbf{\hat{x}}- b y_{16} \,\mathbf{\hat{y}}+c \left(z_{16} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O VII
$\mathbf{B_{63}}$ = $\left(x_{16} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{16} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ = $a \left(x_{16} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{16} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{16} \,\mathbf{\hat{z}}$ (4a) O VII
$\mathbf{B_{64}}$ = $- \left(x_{16} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{16} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{16} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{16} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{16} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{16} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O VII
$\mathbf{B_{65}}$ = $x_{17} \, \mathbf{a}_{1}+y_{17} \, \mathbf{a}_{2}+z_{17} \, \mathbf{a}_{3}$ = $a x_{17} \,\mathbf{\hat{x}}+b y_{17} \,\mathbf{\hat{y}}+c z_{17} \,\mathbf{\hat{z}}$ (4a) O VIII
$\mathbf{B_{66}}$ = $- x_{17} \, \mathbf{a}_{1}- y_{17} \, \mathbf{a}_{2}+\left(z_{17} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{17} \,\mathbf{\hat{x}}- b y_{17} \,\mathbf{\hat{y}}+c \left(z_{17} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O VIII
$\mathbf{B_{67}}$ = $\left(x_{17} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{17} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{17} \, \mathbf{a}_{3}$ = $a \left(x_{17} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{17} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{17} \,\mathbf{\hat{z}}$ (4a) O VIII
$\mathbf{B_{68}}$ = $- \left(x_{17} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{17} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{17} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{17} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{17} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{17} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O VIII
$\mathbf{B_{69}}$ = $x_{18} \, \mathbf{a}_{1}+y_{18} \, \mathbf{a}_{2}+z_{18} \, \mathbf{a}_{3}$ = $a x_{18} \,\mathbf{\hat{x}}+b y_{18} \,\mathbf{\hat{y}}+c z_{18} \,\mathbf{\hat{z}}$ (4a) O IX
$\mathbf{B_{70}}$ = $- x_{18} \, \mathbf{a}_{1}- y_{18} \, \mathbf{a}_{2}+\left(z_{18} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{18} \,\mathbf{\hat{x}}- b y_{18} \,\mathbf{\hat{y}}+c \left(z_{18} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O IX
$\mathbf{B_{71}}$ = $\left(x_{18} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{18} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{18} \, \mathbf{a}_{3}$ = $a \left(x_{18} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{18} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{18} \,\mathbf{\hat{z}}$ (4a) O IX
$\mathbf{B_{72}}$ = $- \left(x_{18} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{18} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{18} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{18} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{18} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{18} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O IX
$\mathbf{B_{73}}$ = $x_{19} \, \mathbf{a}_{1}+y_{19} \, \mathbf{a}_{2}+z_{19} \, \mathbf{a}_{3}$ = $a x_{19} \,\mathbf{\hat{x}}+b y_{19} \,\mathbf{\hat{y}}+c z_{19} \,\mathbf{\hat{z}}$ (4a) O X
$\mathbf{B_{74}}$ = $- x_{19} \, \mathbf{a}_{1}- y_{19} \, \mathbf{a}_{2}+\left(z_{19} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{19} \,\mathbf{\hat{x}}- b y_{19} \,\mathbf{\hat{y}}+c \left(z_{19} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O X
$\mathbf{B_{75}}$ = $\left(x_{19} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{19} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{19} \, \mathbf{a}_{3}$ = $a \left(x_{19} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{19} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{19} \,\mathbf{\hat{z}}$ (4a) O X
$\mathbf{B_{76}}$ = $- \left(x_{19} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{19} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{19} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{19} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{19} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{19} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O X
$\mathbf{B_{77}}$ = $x_{20} \, \mathbf{a}_{1}+y_{20} \, \mathbf{a}_{2}+z_{20} \, \mathbf{a}_{3}$ = $a x_{20} \,\mathbf{\hat{x}}+b y_{20} \,\mathbf{\hat{y}}+c z_{20} \,\mathbf{\hat{z}}$ (4a) O XI
$\mathbf{B_{78}}$ = $- x_{20} \, \mathbf{a}_{1}- y_{20} \, \mathbf{a}_{2}+\left(z_{20} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{20} \,\mathbf{\hat{x}}- b y_{20} \,\mathbf{\hat{y}}+c \left(z_{20} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O XI
$\mathbf{B_{79}}$ = $\left(x_{20} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{20} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{20} \, \mathbf{a}_{3}$ = $a \left(x_{20} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{20} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{20} \,\mathbf{\hat{z}}$ (4a) O XI
$\mathbf{B_{80}}$ = $- \left(x_{20} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{20} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{20} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{20} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{20} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{20} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O XI
$\mathbf{B_{81}}$ = $x_{21} \, \mathbf{a}_{1}+y_{21} \, \mathbf{a}_{2}+z_{21} \, \mathbf{a}_{3}$ = $a x_{21} \,\mathbf{\hat{x}}+b y_{21} \,\mathbf{\hat{y}}+c z_{21} \,\mathbf{\hat{z}}$ (4a) O XII
$\mathbf{B_{82}}$ = $- x_{21} \, \mathbf{a}_{1}- y_{21} \, \mathbf{a}_{2}+\left(z_{21} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{21} \,\mathbf{\hat{x}}- b y_{21} \,\mathbf{\hat{y}}+c \left(z_{21} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O XII
$\mathbf{B_{83}}$ = $\left(x_{21} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{21} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{21} \, \mathbf{a}_{3}$ = $a \left(x_{21} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{21} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{21} \,\mathbf{\hat{z}}$ (4a) O XII
$\mathbf{B_{84}}$ = $- \left(x_{21} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{21} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{21} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{21} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{21} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{21} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4a) O XII

References

  • M. Marezio, J. P. Remeika, and P. D. Dernier, The crystal structure of the high-pressure phase CaB$_{2}$O$_{4}$(III), Acta Crystallogr. Sect. B 25, 955–964 (1969), doi:10.1107/S0567740869003244.

Prototype Generator

aflow --proto=A2BC4_oP84_33_6a_3a_12a --params=$a,b/a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9},x_{10},y_{10},z_{10},x_{11},y_{11},z_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16},x_{17},y_{17},z_{17},x_{18},y_{18},z_{18},x_{19},y_{19},z_{19},x_{20},y_{20},z_{20},x_{21},y_{21},z_{21}$

Species:

Running:

Output: