Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B_mC12_15_f_a-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.

Links to this page

https://aflow.org/p/SPK1
or https://aflow.org/p/A2B_mC12_15_f_a-001
or PDF Version

PdP$_{2}$ Structure: A2B_mC12_15_f_a-001

Picture of Structure; Click for Big Picture
Prototype PdP$_{2}$
AFLOW prototype label A2B_mC12_15_f_a-001
ICSD 48163
Pearson symbol mC12
Space group number 15
Space group symbol $C2/c$
AFLOW prototype command aflow --proto=A2B_mC12_15_f_a-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}$

Other compounds with this structure

NiP$_{2}$


  • (Zachariasen, 1963) gives the structure in the $I2/a$ setting of space group #15. We used FINDSYM and AFLOW to change this to the standard $C2/c$ setting.

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

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $0$ = $0$ (4a) Pd I
$\mathbf{B_{2}}$ = $\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}c \cos{\beta} \,\mathbf{\hat{x}}+\frac{1}{2}c \sin{\beta} \,\mathbf{\hat{z}}$ (4a) Pd I
$\mathbf{B_{3}}$ = $\left(x_{2} - y_{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + y_{2}\right) \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ (8f) P I
$\mathbf{B_{4}}$ = $- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- \left(a x_{2} + c \left(z_{2} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ (8f) P I
$\mathbf{B_{5}}$ = $- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{1}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ = $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ (8f) P I
$\mathbf{B_{6}}$ = $\left(x_{2} + y_{2}\right) \, \mathbf{a}_{1}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $\left(a x_{2} + c \left(z_{2} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ (8f) P I

References


Prototype Generator

aflow --proto=A2B_mC12_15_f_a --params=$a,b/a,c/a,\beta,x_{2},y_{2},z_{2}$

Species:

Running:

Output: