Sm$_{2}$NiGa$_{12}$ Structure: A12BC2_tP30_125_2g2m_c_h-001
| Prototype | Ga$_{12}$NiSm$_{2}$ |
| AFLOW prototype label | A12BC2_tP30_125_2g2m_c_h-001 |
| ICSD | none |
| Pearson symbol | tP30 |
| Space group number | 125 |
| Space group symbol | $P4/nbm$ |
| AFLOW prototype command |
aflow --proto=A12BC2_tP30_125_2g2m_c_h-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}$ |
Other compounds with this structure
Ce$_{2}$CuGa$_{12}$, Ce$_{2}$IrGa$_{12}$, Ce$_{2}$NiGa$_{12}$, Ce$_{2}$PdGa$_{12}$, La$_{2}$CuGa$_{12}$, La$_{2}$NiGa$_{12}$, La$_{2}$PdGa$_{12}$, Nd$_{2}$CuGa$_{12}$, Nd$_{2}$NiGa$_{12}$, Pr$_{2}$CuGa$_{12}$, Pr$_{2}$NiGa$_{12}$, Sm$_{2}$CuGa$_{12}$
- The ICSD lists Ce$_{2}$CuGa$_{12}$ as the prototype for this structure, but the (Chen, 2000) description of Sm$_{2}$NiGa$_{12}$ predates any description of any other structure with this prototype.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}$ | (2c) | Ni I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}$ | (2c) | Ni I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4g) | Ga I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4g) | Ga I |
| $\mathbf{B_{5}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4g) | Ga I |
| $\mathbf{B_{6}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4g) | Ga I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4g) | Ga II |
| $\mathbf{B_{8}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4g) | Ga II |
| $\mathbf{B_{9}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4g) | Ga II |
| $\mathbf{B_{10}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4g) | Ga II |
| $\mathbf{B_{11}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sm I |
| $\mathbf{B_{12}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sm I |
| $\mathbf{B_{13}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sm I |
| $\mathbf{B_{14}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4h) | Sm I |
| $\mathbf{B_{15}}$ | = | $x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{16}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{17}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{18}}$ | = | $- x_{5} \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{19}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{20}}$ | = | $x_{5} \, \mathbf{a}_{1}+\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{21}}$ | = | $- x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{22}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8m) | Ga III |
| $\mathbf{B_{23}}$ | = | $x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{24}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{25}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{26}}$ | = | $- x_{6} \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{27}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{28}}$ | = | $x_{6} \, \mathbf{a}_{1}+\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{29}}$ | = | $- x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+a x_{6} \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
| $\mathbf{B_{30}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (8m) | Ga IV |
References
- X. Z. Chen, P. Small, S. Sportouch, M. Zhuravleva, P. Brazis, C. R. Kannewurf, and M. G. Kanatzidis, Molten Ga as a Solvent for Exploratory Synthesis: The New Ternary Polygallide Sm$_{2}$NiGa$_{12}$, Chem. Mater. 12, 2520–2522 (2002), doi:10.1021/cm0002261.
Found in
- K. R. Thomas, J. Y. Cho, J. N. Millican, R. D.Hembree, M. Moldovan, A. Karki, D. P. Young, and J. Y. Chan, Crystal growth and physical properties of Ln$_{2}$MGa$_{12}$ (Ln=Pr, Nd, and Sm; M=Ni, Cu), J. Cryst. Growth 312, 1098–1103 (2010), doi:10.1016/j.jcrysgro.2009.12.039.
Prototype Generator
aflow --proto=A12BC2_tP30_125_2g2m_c_h --params=$a,c/a,z_{2},z_{3},z_{4},x_{5},z_{5},x_{6},z_{6}$