Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB5C2D11_oP76_62_c_5c_2c_5c3d-001

If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.

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Ba$_{5}$AlIr$_{2}$O$_{11}$ Structure: AB5C2D11_oP76_62_c_5c_2c_5c3d-001

Picture of Structure; Click for Big Picture
Prototype AlBa$_{5}$Ir$_{2}$O$_{11}$
AFLOW prototype label AB5C2D11_oP76_62_c_5c_2c_5c3d-001
ICSD 67143
Pearson symbol oP76
Space group number 62
Space group symbol $Pnma$
AFLOW prototype command aflow --proto=AB5C2D11_oP76_62_c_5c_2c_5c3d-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}, \allowbreak x_{15}, \allowbreak y_{15}, \allowbreak z_{15}, \allowbreak x_{16}, \allowbreak y_{16}, \allowbreak z_{16}$

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

Basis vectors

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

References

  • C. Lang and H. Müller-Buschbaum, Ba$_{5}$AlIr$_{2}$O$_{11}$: Eine neue Verbindung mit Iridium(IV, V), Z. Anorganische und Allgemeine Chemie 568, 29–34 (1989), doi:10.1002/zaac.19895680105.

Found in

  • J. Terzic, J. C. Wang, F. Ye, W. H. Song, S. J. Yuan, S. Aswartham, L. E. DeLong, S. V. Streltsov, D. I. Khomskii, and G. Cao, Coexisting charge and magnetic orders in the dimer-chain iridate Ba$_{5}$AlIr$_{2}$O$_{11}$, Phys. Rev. B 91, 235147 (2015), doi:10.1103/PhysRevB.91.235147.

Prototype Generator

aflow --proto=AB5C2D11_oP76_62_c_5c_2c_5c3d --params=$a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},z_{7},x_{8},z_{8},x_{9},z_{9},x_{10},z_{10},x_{11},z_{11},x_{12},z_{12},x_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16}$

Species:

Running:

Output: