High-Pressure CuBi Structure: AB_oP8_51_ef_af-001
| Prototype | BiCu |
| AFLOW prototype label | AB_oP8_51_ef_af-001 |
| ICSD | 253703 |
| CCDC | 1927357 |
| Pearson symbol | oP8 |
| Space group number | 51 |
| Space group symbol | $Pmma$ |
| AFLOW prototype command |
aflow --proto=AB_oP8_51_ef_af-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}$ |
- This is a high-pressure phase of CuBi, prepared at $P = 5$ GPa and $T = 720$ K. Under ambient conditions CuBi is in the rock salt ($B1$) structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (2a) | Cu I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{2} \,\mathbf{\hat{z}}$ | (2e) | Bi I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{2} \,\mathbf{\hat{z}}$ | (2e) | Bi I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2f) | Bi II |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (2f) | Bi II |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (2f) | Cu II |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (2f) | Cu II |
References
- K. Guo, L. Akselrud, M. Bobnar, U. Burkhardt, M. Schmidt, J.-T. Zhao, U. Schwarz, and Y. Grin, Weak Interactions under Pressure: hp-CuBi and Its Analogues, Angew. Chem. Int. Ed. 56, 5620–5624 (2017), doi:10.1002/anie.201700712.
Found in
- ICSD, Inorganic Crystal Structure Database. ID 253703.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=AB_oP8_51_ef_af --params=$a,b/a,c/a,z_{2},z_{3},z_{4}$