CdPt$_{3}$ (New
$L1_{3}$) Structure: AB3_oC8_65_a_bf-001
| Prototype | CdPt$_{3}$ |
| AFLOW prototype label | AB3_oC8_65_a_bf-001 |
| Strukturbericht designation | $L1_{3}$ |
| Pearson symbol | oC8 |
| Space group number | 65 |
| Space group symbol | $Cmmm$ |
| AFLOW prototype command |
aflow --proto=AB3_oC8_65_a_bf-001
--params=$a, \allowbreak b/a, \allowbreak c/a$ |
- This is not the $L1_{3}$ CuPt structure labeled by (Ewald, 1931) as $L1_{3}$. That structure is now considered obsolete.
- This structure has not been experimentally confirmed, but it has frequently been predicted as a low energy structure. (Hart, 2009) has a review of these calculations. It was originally given the $L1_{3}$ designation. As this has been frequently used in the literature ( e.g. Mehl, 2017), we will continue to used it despite the possible confusion.
- Data for this structure comes from the supplemental material of (Hart, 2013).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cd I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (2b) | Pt I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4f) | Pt II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4f) | Pt II |
References
- G. L. W. Hart, Verifying predictions of the L1$_3$ crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration, Phys. Rev. B 80, 014106 (2009), doi:10.1103/PhysRevB.80.014106.
- G. L. W. Hart, S. Curtarolo, T. B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3, 041305 (2013), doi:10.1103/PhysRevX.3.041035.
- P. P. Ewald and C. Hermann, eds., Strukturbericht 1913-1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. Hart, and S. Curtarolo, The AFLOW library of crystallographic prototypes: part 1, Comp. Mater. Sci. 136, S1–S828 (2017), doi:10.1016/j.commatsci.2017.01.017.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=AB3_oC8_65_a_bf --params=$a,b/a,c/a$