RbVSe$_{2}$ Structure: AB2C_oF64_70_e_h_ab-001
| Prototype | RbSe$_{2}$V |
| AFLOW prototype label | AB2C_oF64_70_e_h_ab-001 |
| ICSD | 415479 |
| Pearson symbol | oF64 |
| Space group number | 70 |
| Space group symbol | $Fddd$ |
| AFLOW prototype command |
aflow --proto=AB2C_oF64_70_e_h_ab-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
- Data for this structure was taken at 153K.
- We wish to thank Petra Lipsky, FIZ Karlsruhe - Leibniz-Institut für Informationsinfrastruktur, who provided us with the data referenced in (Deng, 2005). For more information about the FIZ Karlsruhe archive, see FIZ Karlsruhe.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{8} \, \mathbf{a}_{1}+\frac{1}{8} \, \mathbf{a}_{2}+\frac{1}{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{8}a \,\mathbf{\hat{x}}+\frac{1}{8}b \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (8a) | V I |
| $\mathbf{B_{2}}$ | = | $\frac{7}{8} \, \mathbf{a}_{1}+\frac{7}{8} \, \mathbf{a}_{2}+\frac{7}{8} \, \mathbf{a}_{3}$ | = | $\frac{7}{8}a \,\mathbf{\hat{x}}+\frac{7}{8}b \,\mathbf{\hat{y}}+\frac{7}{8}c \,\mathbf{\hat{z}}$ | (8a) | V I |
| $\mathbf{B_{3}}$ | = | $\frac{5}{8} \, \mathbf{a}_{1}+\frac{5}{8} \, \mathbf{a}_{2}+\frac{5}{8} \, \mathbf{a}_{3}$ | = | $\frac{5}{8}a \,\mathbf{\hat{x}}+\frac{5}{8}b \,\mathbf{\hat{y}}+\frac{5}{8}c \,\mathbf{\hat{z}}$ | (8b) | V II |
| $\mathbf{B_{4}}$ | = | $\frac{3}{8} \, \mathbf{a}_{1}+\frac{3}{8} \, \mathbf{a}_{2}+\frac{3}{8} \, \mathbf{a}_{3}$ | = | $\frac{3}{8}a \,\mathbf{\hat{x}}+\frac{3}{8}b \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (8b) | V II |
| $\mathbf{B_{5}}$ | = | $- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{8}b \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (16e) | Rb I |
| $\mathbf{B_{6}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+\frac{1}{8}b \,\mathbf{\hat{y}}+\frac{1}{8}c \,\mathbf{\hat{z}}$ | (16e) | Rb I |
| $\mathbf{B_{7}}$ | = | $\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{8}b \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (16e) | Rb I |
| $\mathbf{B_{8}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{3}{4}\right) \,\mathbf{\hat{x}}+\frac{3}{8}b \,\mathbf{\hat{y}}+\frac{3}{8}c \,\mathbf{\hat{z}}$ | (16e) | Rb I |
| $\mathbf{B_{9}}$ | = | $\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{10}}$ | = | $\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{11}}$ | = | $\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{4}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{12}}$ | = | $- \left(x_{4} + y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- b \left(y_{4} - \frac{1}{4}\right) \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{13}}$ | = | $\left(x_{4} - y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{15}}$ | = | $- \left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{4}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32h) | Se I |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+b \left(y_{4} + \frac{1}{4}\right) \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (32h) | Se I |
References
- B. Deng, F. Q. Huang, D. E. Ellis, and J. A. Ibers, Synthesis, crystal structure, and electronic structure of RbVSe$_{2}$, J. Solid State Chem. 178, 3251–3255 (2005), doi:10.1016/j.jssc.2005.08.004.
Prototype Generator
aflow --proto=AB2C_oF64_70_e_h_ab --params=$a,b/a,c/a,x_{3},x_{4},y_{4},z_{4}$