α-BiPd$_{3}$ Structure: AB3_oP16_51_af_behk-001
| Prototype | BiPd$_{3}$ |
| AFLOW prototype label | AB3_oP16_51_af_behk-001 |
| ICSD | 58839 |
| Pearson symbol | oP16 |
| Space group number | 51 |
| Space group symbol | $Pmma$ |
| AFLOW prototype command |
aflow --proto=AB3_oP16_51_af_behk-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak y_{5}, \allowbreak y_{6}, \allowbreak z_{6}$ |
- This is the room temperature structure of BiPd.
- Okamoto's phase diagram (Villars, 2018) shows a transition to a high-temperature phase at 800°C, but says that no data is available for that structure.
- (Schubert, 1968) puts one bismuth atom on the (2c) (0 0 1/2) Wyckoff position. We shift this so that atom is at the origin, Wyckoff position (2a).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Bi I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (2a) | Bi I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (2b) | Pd I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (2b) | Pd I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+c z_{3} \,\mathbf{\hat{z}}$ | (2e) | Pd II |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (2e) | Pd 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) | Bi 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) | Bi II |
| $\mathbf{B_{9}}$ | = | $y_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Pd III |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Pd III |
| $\mathbf{B_{11}}$ | = | $- y_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Pd III |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Pd III |
| $\mathbf{B_{13}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4k) | Pd IV |
| $\mathbf{B_{14}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4k) | Pd IV |
| $\mathbf{B_{15}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4k) | Pd IV |
| $\mathbf{B_{16}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}- y_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4k) | Pd IV |
References
- K. Schubert, S. Bhan, T. K. Biswas, K. Frank, and P. K. Panday, Einige Strukturdaten metallischer Phasen, Naturwissenschaften 55, 542–543 (1968), doi:10.1007/BF00660131.
- P. Villars, H. Okamoto, and K. Cenzual, eds., ASM Alloy Phase Diagram Database (ASM International, 2018), chap. Bismuth-Palladium Binary Phase Diagram (1994 Okamoto H.). Copyright © 2006-2018 ASM International.
Found in
- A. Götze, T. C. Hansen, and H. Kohlmann, The reversible hydrogenation of BiPd3 followed by in situ methods and the crystal structure of PbPd$_{3}$D$_{0.13(1)}$, J. Alloys Compd. 731, 1001–1008 (2018), doi:10.1016/j.jallcom.2017.10.107.
Prototype Generator
aflow --proto=AB3_oP16_51_af_behk --params=$a,b/a,c/a,z_{3},z_{4},y_{5},y_{6},z_{6}$