Ta$_{2}$VC$_{2}$ Structure: A3B2C_hR6_166_ac_c_b-001
| Prototype | C$_{2}$TaV |
| AFLOW prototype label | A3B2C_hR6_166_ac_c_b-001 |
| ICSD | 23570 |
| CCDC | 1599676 |
| Pearson symbol | hR6 |
| Space group number | 166 |
| Space group symbol | $R\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=A3B2C_hR6_166_ac_c_b-001
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}$ |
- All of the sites here are in some way disordered:
- The (1a) site is 2/3 tantalum and 1/3 vanadium. We have arbitrarily labeled this as vanadium.
- The C I (1b) and C II (2c) sites are occupied 2/3 of the time.
- The second (2c) site is also 2/3 tantalum and 1/3 vanadium, and we have arbitrarily labeled it as tantalum.
- $\epsilon$–Hf$_{3}$N$_{2}$ is the binary form of this structure.
- 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) | C 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) | V 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) | C 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) | C 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) | Ta I |
| $\mathbf{B_{6}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- c x_{4} \,\mathbf{\hat{z}}$ | (2c) | Ta I |
References
- E. Rudy, The crystal structure of Ta$_{2}$VC$_{2}$ 49, 49–55 (1970), doi:10.1016/0022-5088(70)90035-4.
Found in
- E. Rudy, The Crystal Structures of Hf$_{3}$N$_{2}$ and Hf$_{4}$N$_{3}$, Metall. Trans. 1, 1249–1252 (1970), doi:10.1007/BF02900238.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A3B2C_hR6_166_ac_c_b --params=$a,c/a,x_{3},x_{4}$