MoAlB Structure: ABC_oC12_63_c_c_c-005
| Prototype | AlBMo |
| AFLOW prototype label | ABC_oC12_63_c_c_c-005 |
| ICSD | 251808 |
| CCDC | 1786967 |
| Pearson symbol | oC12 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=ABC_oC12_63_c_c_c-005
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak y_{2}, \allowbreak y_{3}$ |
Other compounds with this structure
NbNiB, MgNiTb, WAlB
- (Ade, 2015) give atomic positions for WAlB that do not reproduce their interatomic distances and make the W-B distance far too small. We find that the parameters $(y_{Al},y_{B},y_{W}) = (0.19950,0.03547,0.41002)$ reproduce the reported distances.
- The ICSD entry gives the structure type as UBC, but XtalFinder (Hicks, 2021) finds that the structures are essentially unmatchable.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Al I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Al I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | B I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | B I |
| $\mathbf{B_{5}}$ | = | $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mo I |
| $\mathbf{B_{6}}$ | = | $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Mo I |
References
- M. Ade and H. Hillebrecht, Ternary Borides Cr$_{2}$AlB$_{2}$, Cr$_{2}$AlB$_{4}$, and Cr$_{4}$AlB$_{6}$: The First Members of the Series (CrB$_{2}$)$_{n}$CrAl with $n = 1, 2, 3$ and a Unifying Concept for Ternary Borides as MAB-Phases, Inorg. Chem. 54, 6122–6135 (2015), doi:10.1021/acs.inorgchem.5b00049.
- D. Hicks, C. Toher, D. C. Ford, F. Rose, C. D. Santo, O. Levy, M. J. Mehl, and S. Curtarolo, AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes 7, 30 (2021), doi:10.1038/s41524-020-00483-4.
Found in
- H. Zhang, J. Kim, R. Su, P. Richardson, J. Xi, E. Kisi, J. O'Connor, L. Shi, and I. Szlufarska, Defect behavior and radiation tolerance of MAB phases (MoAlB and Fe$_{2}$AlB$_{2}$) with comparison to MAX phases, Acta Mater. 196, 505–515 (2020), doi:10.1016/j.actamat.2020.07.002.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=ABC_oC12_63_c_c_c --params=$a,b/a,c/a,y_{1},y_{2},y_{3}$