NdAs$_{2}$ Structure: A2B_mP12_14_2e_e-012
| Prototype | As$_{2}$Nd |
| AFLOW prototype label | A2B_mP12_14_2e_e-012 |
| ICSD | 1730 |
| Pearson symbol | mP12 |
| Space group number | 14 |
| Space group symbol | $P2_1/c$ |
| AFLOW prototype command |
aflow --proto=A2B_mP12_14_2e_e-012
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
Other compounds with this structure
CeAs$_{2}$, CeP$_{2}$, LaAs$_{2}$, PrAs$_{2}$, PrP$_{2}$
- Acanthite (Ag$_{2}$S), baddeleyite (ZrO$_{2}$, $C43$), and NdAs$_{2}$ all have the same AFLOW prototype label, A2B_mP12_14_2e_e. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{1} + c \left(z_{1} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{1} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- \left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}- c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As I |
| $\mathbf{B_{4}}$ | = | $x_{1} \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{1} + c \left(z_{1} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As II |
| $\mathbf{B_{6}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c \left(z_{2} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As II |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As II |
| $\mathbf{B_{8}}$ | = | $x_{2} \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c \left(z_{2} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | As II |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Nd I |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c \left(z_{3} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Nd I |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Nd I |
| $\mathbf{B_{12}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c \left(z_{3} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | Nd I |
References
- Y. Wang, R. D. Heyding, E. J. Gabe, L. D. Calvert, and J. B. Taylor, Neodymium diarsenide: a single-crystal structure refinement, Acta Crystallogr. Sect. B 34, 1959–1961 (1978), doi:10.1107/S0567740878007050.
Found in
- A. Jain, S. Ping, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1, 011002 (2013), doi:10.1063/1.4812323.
Prototype Generator
aflow --proto=A2B_mP12_14_2e_e --params=$a,b/a,c/a,\beta,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3}$