ZrTaNO Structure: ABCD_hP4_187_c_b_a_f-001
| Prototype | NOTaZr |
| AFLOW prototype label | ABCD_hP4_187_c_b_a_f-001 |
| ICSD | 76012 |
| CCDC | 1636650 |
| Pearson symbol | hP4 |
| Space group number | 187 |
| Space group symbol | $P\overline{6}m2$ |
| AFLOW prototype command |
aflow --proto=ABCD_hP4_187_c_b_a_f-001
--params=$a, \allowbreak c/a$ |
- We have shifted the origin of (Schönberg, 1954) to give the smallest possible Wyckoff indicies.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Ta I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1b) | O I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ | (1c) | N I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1f) | Zr I |
References
- N. Schönberg, The Structure of the Metallic Quaternary Phase ZrTaNO, Acta Chem. Scand. 8, 627–629 (1954), doi:10.3891/acta.chem.scand.08-0627.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=ABCD_hP4_187_c_b_a_f --params=$a,c/a$