δ-Ni$_{3}$Sn$_{4}$ ($D7_{a}$) Structure: A3B4_mC14_12_ai_2i-001
| Prototype | Ni$_{3}$Sn$_{4}$ |
| AFLOW prototype label | A3B4_mC14_12_ai_2i-001 |
| Strukturbericht designation | $D7_{a}$ |
| ICSD | 105364 |
| Pearson symbol | mC14 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=A3B4_mC14_12_ai_2i-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Cr$_{3}$S$_{4}$, Cr$_{3}$Se$_{4}$, Ni$_{3}$Sn$_{4}$, Fe$_{3}$Se$_{4}$, Ni$_{3}$Se$_{4}$, Ti$_{3}$Se$_{4}$, V$_{3}$Se$_{4}$, V$_{3}$Te$_{4}$
- Cr$_{3}$Sn$_{4}$ and $\delta$–Ni$_{3}$Sn$_{4}$ ($D7_{a}$) have the same AFLOW prototype label, A3B4_mC14_12_ai_2i. They are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Ni I |
| $\mathbf{B_{2}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Ni II |
| $\mathbf{B_{3}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Ni II |
| $\mathbf{B_{4}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Sn I |
| $\mathbf{B_{5}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Sn I |
| $\mathbf{B_{6}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Sn II |
| $\mathbf{B_{7}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | Sn II |
References
- W. Jeitschko and B. Jaberg, Structure refinement of Ni$_{3}$Sn$_{4}$, Acta Crystallogr. Sect. B 38, 598–600 (1982), doi:10.1107/S056774088200346X.
Prototype Generator
aflow --proto=A3B4_mC14_12_ai_2i --params=$a,b/a,c/a,\beta,x_{2},z_{2},x_{3},z_{3},x_{4},z_{4}$