MoB ($B_{g}$) Structure: AB_tI16_141_e_e-001
| Prototype | BMo |
| AFLOW prototype label | AB_tI16_141_e_e-001 |
| Strukturbericht designation | $B_{g}$ |
| ICSD | 24280 |
| CCDC | 1600325 |
| Pearson symbol | tI16 |
| Space group number | 141 |
| Space group symbol | $I4_1/amd$ |
| AFLOW prototype command |
aflow --proto=AB_tI16_141_e_e-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}$ |
Other compounds with this structure
BCr, BW, GaZr, B$_{5}$Re$_{3}$V$_{2}$, Co$_{3}$Er$_{5}$Ni$_{2}$, Ga$_{3}$Hf$_{2}$Sc
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8e) | B I |
| $\mathbf{B_{2}}$ | = | $z_{1} \, \mathbf{a}_{1}+\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c \left(z_{1} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | B I |
| $\mathbf{B_{3}}$ | = | $- \left(z_{1} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8e) | B I |
| $\mathbf{B_{4}}$ | = | $- z_{1} \, \mathbf{a}_{1}- \left(z_{1} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}- c \left(z_{1} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | B I |
| $\mathbf{B_{5}}$ | = | $\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (8e) | Mo I |
| $\mathbf{B_{6}}$ | = | $z_{2} \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c \left(z_{2} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | Mo I |
| $\mathbf{B_{7}}$ | = | $- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (8e) | Mo I |
| $\mathbf{B_{8}}$ | = | $- z_{2} \, \mathbf{a}_{1}- \left(z_{2} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{4}a \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{4}\right) \,\mathbf{\hat{z}}$ | (8e) | Mo I |
References
- R. Kiessling, The Crystal Structure of Molybdenum and Tungsten Borides, Acta Chem. Scand. 1, 893–916 (1947), doi:10.3891/acta.chem.scand.01-0893.
First cited in
- M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
Geometry files
Prototype Generator
aflow --proto=AB_tI16_141_e_e --params=$a,c/a,z_{1},z_{2}$