NbBe$_{3}$ Structure: A3B_hR12_166_ach_bc-001
| Prototype | Be$_{3}$Nb |
| AFLOW prototype label | A3B_hR12_166_ach_bc-001 |
| ICSD | 58723 |
| Pearson symbol | hR12 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A3B_hR12_166_ach_bc-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
DyNi$_{3}$, ErNi$_{3}$, GdNi$_{3}$, HoNi$_{3}$, LaNi$_{3}$, PrNi$_{3}$, PuCo$_{3}$, PuNi$_{3}$, SmNi$_{3}$, TaBe$_{3}$, TbNi$_{3}$, ThFe$_{3}$, TiBe$_{3}$, TmNi$_{3}$, YNi$_{3}$, YbNi$_{3}$
- Hexagonal settings of this structure can be obtained with the option
--hex.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{\sqrt{3}}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{3}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Be I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | Nb I |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Be II |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- c x_{3} \,\mathbf{\hat{z}}$ | (2c) | Be II |
| $\mathbf{B_{5}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Nb II |
| $\mathbf{B_{6}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Nb II |
| $\mathbf{B_{7}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (6h) | Be III |
| $\mathbf{B_{8}}$ | = | $z_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (6h) | Be III |
| $\mathbf{B_{9}}$ | = | $x_{5} \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}+x_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{\sqrt{3}}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{y}}+\frac{1}{3}c \left(2 x_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (6h) | Be III |
| $\mathbf{B_{10}}$ | = | $- z_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (6h) | Be III |
| $\mathbf{B_{11}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- \frac{1}{2}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (6h) | Be III |
| $\mathbf{B_{12}}$ | = | $- x_{5} \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}- x_{5} \, \mathbf{a}_{3}$ | = | $\frac{1}{\sqrt{3}}a \left(x_{5} - z_{5}\right) \,\mathbf{\hat{y}}- \frac{1}{3}c \left(2 x_{5} + z_{5}\right) \,\mathbf{\hat{z}}$ | (6h) | Be III |
References
- D. E. Sands, A. Zalkin, and O. H. Krikorian, The crystal structure of NbBe$_{2}$ and NbBe$_{3}$, Acta Cryst. 12, 461–464 (1959), doi:10.1107/S0365110X59001384.
Found in
- W. B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys, Volume 2, International Series of Monographs on Metal Physics and Physical Metallurgy, vol. 8 (Pergamon Press, Oxford, London, Edinburgh, New York, Toronto, Sydney, Paris, Braunschweig, 1967).
Prototype Generator
aflow --proto=A3B_hR12_166_ach_bc --params=$a,c/a,x_{3},x_{4},x_{5},z_{5}$