PtBi$_{2}$ Structure: A2B_hP9_147_g_ad-002
| Prototype | Bi$_{2}$Pt |
| AFLOW prototype label | A2B_hP9_147_g_ad-002 |
| ICSD | 58847 |
| Pearson symbol | hP9 |
| Space group number | 147 |
| Space group symbol | $P\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A2B_hP9_147_g_ad-002
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
- PtBi$_{2}$ can also be found in the pyrite ($C2$) structure.
- $\gamma$–AgZn ($B_{b}$) and PtBi$_{2}$ have the same AFLOW label, A2B_hP9_147_g_ad. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Pt I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2d) | Pt II |
| $\mathbf{B_{3}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2d) | Pt II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (6g) | Bi I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{3} - 2 y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (6g) | Bi I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (6g) | Bi I |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{3} + y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \left(x_{3} - y_{3}\right) \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (6g) | Bi I |
| $\mathbf{B_{8}}$ | = | $y_{3} \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(- x_{3} + 2 y_{3}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (6g) | Bi I |
| $\mathbf{B_{9}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(2 x_{3} - y_{3}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a y_{3} \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (6g) | Bi I |
References
- T. Biswas and K. Schubert, Strukturuntersuchungen in den mischungen Pt-Tl-Pb und Pt-Pb-Bi, J. Less-Common Met. 19, 223–243 (1969), doi:10.1016/0022-5088(69)90099-X.
Found in
- C. Q. Xu, X. Z. Xing, X. Xu, B. Li, B. Chen, L. Q. Che, X. Lu, J. Dai, and Z. X. Shi, Synthesis, physical properties, and band structure of the layered bismuthide PtBi$_{2}$, Phys. Rev. B 94, 165119 (2016), doi:10.1103/PhysRevB.94.165119.
Prototype Generator
aflow --proto=A2B_hP9_147_g_ad --params=$a,c/a,z_{2},x_{3},y_{3},z_{3}$