ReSi$_{2}$ Structure: AB2_oI6_71_a_e-002
| Prototype | ReSi$_{2}$ |
| AFLOW prototype label | AB2_oI6_71_a_e-002 |
| ICSD | 38274 |
| Pearson symbol | oI6 |
| Space group number | 71 |
| Space group symbol | $Immm$ |
| AFLOW prototype command |
aflow --proto=AB2_oI6_71_a_e-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}$ |
- The original references describe MoPt$_{2}$ and ReSi$_{2}$ in different orientations, so they have nominally different AFLOW prototype labels, AB2_oI6_71_a_g and AB2_oI6_71_a_i, respectively. When we apply our AFLOW prototype label rules, however, the label for both structures becomes AB2_oI6_71_a_e. The two structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Re I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}$ | (4e) | Si I |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}$ | (4e) | Si I |
References
- T. Siegrist, F. Hulliger, and G. Travaglini, The crystal structure and some properties of ReSi$_2$, J. Less-Common Met. 92, 119–129 (1983), doi:10.1016/0022-5088(83)90233-3.
Prototype Generator
aflow --proto=AB2_oI6_71_a_e --params=$a,b/a,c/a,x_{2}$