α-ThSi$_{2}$ ($C_{c}$) Structure: A2B_tI12_141_e_a-002
| Prototype | ThSi$_{2}$ |
| AFLOW prototype label | A2B_tI12_141_e_a-002 |
| Strukturbericht designation | $C_{c}$ |
| ICSD | 77320 |
| Pearson symbol | tI12 |
| Space group number | 141 |
| Space group symbol | $I4_1/amd$ |
| AFLOW prototype command |
aflow --proto=A2B_tI12_141_e_a-002
--params=$a, \allowbreak c/a, \allowbreak z_{2}$ |
Other compounds with this structure
CdSi$_{2}$, DySi$_{2}$, GdGe$_{2}$, LaGe$_{2}$, LaSi$_{2}$, NdGe$_{2}$, NpSi$_{2}$, PrGe$_{2}$, PuGe$_{2}$, PuSi$_{2}$, SmGe$_{2}$, $\alpha$-USi$_{2}$
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{7}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (4a) | Th I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (4a) | Th I |
| $\mathbf{B_{3}}$ | = | $\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (8e) | Si I |
| $\mathbf{B_{4}}$ | = | $z_{2} \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c \left(z_{2} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | Si I |
| $\mathbf{B_{5}}$ | = | $- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (8e) | Si I |
| $\mathbf{B_{6}}$ | = | $- z_{2} \, \mathbf{a}_{1}- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | Si I |
References
- G. Brauer and A. Mitius, Die Kristallstruktur des Thoriumsilicids ThSi$_2$, Z. Anorganische und Allgemeine Chemie 249, 325–339 (1942), doi:10.1002/zaac.19422490401.
Found in
- W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley Interscience, New York, London, Sydney, Tornoto, 1972).
Prototype Generator
aflow --proto=A2B_tI12_141_e_a --params=$a,c/a,z_{2}$