GeSe$_{2}$ (High Pressure) Structure: AB2_tP12_81_adg_2h-001
| Prototype | GeSe$_{2}$ |
| AFLOW prototype label | AB2_tP12_81_adg_2h-001 |
| ICSD | 90957 |
| Pearson symbol | tP12 |
| Space group number | 81 |
| Space group symbol | $P\overline{4}$ |
| AFLOW prototype command |
aflow --proto=AB2_tP12_81_adg_2h-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
- This data was taken at $T = 698$ K with $P = 2$ GPa.
- Our original version of this structure in (Hicks, 2019) had $z_{5} = 0.6373$ for the Se-II atoms. The correct value is 0.6273.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ge I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | Ge II |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2g) | Ge III |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (2g) | Ge III |
| $\mathbf{B_{5}}$ | = | $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Se I |
| $\mathbf{B_{6}}$ | = | $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Se I |
| $\mathbf{B_{7}}$ | = | $y_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $a y_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Se I |
| $\mathbf{B_{8}}$ | = | $- y_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a y_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Se I |
| $\mathbf{B_{9}}$ | = | $x_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4h) | Se II |
| $\mathbf{B_{10}}$ | = | $- x_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4h) | Se II |
| $\mathbf{B_{11}}$ | = | $y_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4h) | Se II |
| $\mathbf{B_{12}}$ | = | $- y_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4h) | Se II |
References
- A. Grzechnik, S. St\olen, E. Bakken, T. Grande, and M. Mezouar, Structural Transformations in Three-Dimensional Crystalline GeSe$_{2}$ at High Pressures and High Temperatures, J. Solid State Chem. 150, 121–127 (2000), doi:10.1006/jssc.1999.8557.
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comput. Mater. Sci. 161, S1–S1011 (2019), doi:10.1016/j.commatsci.2018.10.043.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=AB2_tP12_81_adg_2h --params=$a,c/a,z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5}$