Ta$_{2}$H Structure: AB2_oC6_21_a_k-001
- Th$_{2}$H and HoSb$_{2}$ share the same AFLOW prototype label, AB2_oC6_21_a_k. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | H I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4k) | Ta I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- \frac{1}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4k) | Ta I |
References
- H. Asano, Y. Ishikawa, and M. Hirabayashi, Single-crystal X-ray diffraction study on the hydrogen ordering in Ta$_{2}$H, J. Appl. Crystal. 11, 681–683 (1978), doi:10.1107/S0021889878014260.
Found in
- P. Villars, FeS Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database).
First cited in
- D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
Geometry files
Prototype Generator
aflow --proto=AB2_oC6_21_a_k --params=$a,b/a,c/a,z_{2}$