Nevskite (BiSe) Structure: AB_hP12_164_c2d_c2d-001
| Prototype | BiSe |
| AFLOW prototype label | AB_hP12_164_c2d_c2d-001 |
| Mineral name | nevskite |
| ICSD | 79019 |
| Pearson symbol | hP12 |
| Space group number | 164 |
| Space group symbol | $P\overline{3}m1$ |
| AFLOW prototype command |
aflow --proto=AB_hP12_164_c2d_c2d-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}$ |
Other compounds with this structure
BiTe (tsumoite), Bi(S$_{0.56}$Te$_{0.44}$) (ingodite)
- The site Bi I actually has the composition (Bi$_{0.74}$Se$_{0.26}$), while the site Se II is actuall (Se$_{0.72}$,Bi$_{0.28}$).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Bi I |
| $\mathbf{B_{2}}$ | = | $- z_{1} \, \mathbf{a}_{3}$ | = | $- c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Bi I |
| $\mathbf{B_{3}}$ | = | $z_{2} \, \mathbf{a}_{3}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Se I |
| $\mathbf{B_{4}}$ | = | $- z_{2} \, \mathbf{a}_{3}$ | = | $- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Se I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Bi II |
| $\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2d) | Bi II |
| $\mathbf{B_{7}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2d) | Bi III |
| $\mathbf{B_{8}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2d) | Bi III |
| $\mathbf{B_{9}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (2d) | Se II |
| $\mathbf{B_{10}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (2d) | Se II |
| $\mathbf{B_{11}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (2d) | Se III |
| $\mathbf{B_{12}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (2d) | Se III |
References
- E. Gaudin, S. Jobic, M. Evain, R. Brec, and J. Rouxel, Charge balance in some Bi$_{x}$Se$_{y}$ phases through atomic structure determination and band structure calculations, Mater. Res. Bull. 30, 549–561 (1995), doi:10.1016/0025-5408(95)00030-5.
Found in
- K. Majhi, K. Pal, H. Lohani, A. Banerjee, P. Mishra, A. K. Y. R. Ganesan, B. R. Sekhar, U. V. Waghmare, and P. S. A. Kumar, Emergence of a weak topological insulator from the Bi$_{x}$Se$_{y}$ family, Appl. Phys. Lett. 110, 162102 (2017), doi:10.1063/1.4981875.
Prototype Generator
aflow --proto=AB_hP12_164_c2d_c2d --params=$a,c/a,z_{1},z_{2},z_{3},z_{4},z_{5},z_{6}$