Nickeline (NiAs, $B8_{1}$) Structure: AB_hP4_194_c_a-001
| Prototype | AsNi |
| AFLOW prototype label | AB_hP4_194_c_a-001 |
| Strukturbericht designation | $B8_{1}$ |
| Mineral name | nickeline |
| ICSD | 61104 |
| CCDC | 1624650 |
| Pearson symbol | hP4 |
| Space group number | 194 |
| Space group symbol | $P6_3/mmc$ |
| AFLOW prototype command |
aflow --proto=AB_hP4_194_c_a-001
--params=$a, \allowbreak c/a$ |
Other compounds with this structure
AuSn, CoAs, β-CoS, CoSb, CoSe, CoTe, CrH, β-CrSb, CrSe, CuSn, FeS, α-FeSe, α''-FeSe, IrPb, IrS, IrSb, IrSn, IrTe, MgPo, MnAs, MnBi (L.T.), MnSb, MnTe (L.T.), NbS$_{1+x}$, NiBi, δ-NiS, NiSb, NiSe (H.T.), NiSn, NiTe, PdSb, PdTe, PtB, PtBi, PtPb, PtSb, PtSn, RhSe, RhSn, RhTe, ScSe, ThBi, β-TiAs, TiS, TiSb, TiSc, VP, VS, VSb, VSe, VTe, ZrTe
- Note that the stacking is ABACABAC, with the nickel atoms on the A sites and arsenic on B and C. The local environment is fcc-like for nickel atoms and hcp-like for arsenic atoms.
- NiAs $B8_{1}$ and Fe$_{2}$N $L'3_{0}$ share the same AFLOW prototype label, AB_hP4_194_c_a. The structures are generated by the same symmetry operations with different sets of parameters (
--params) specified in their corresponding CIF files.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Ni I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2a) | Ni I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2c) | As I |
| $\mathbf{B_{4}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2c) | As I |
References
- P. Brand and J. Briest, Das quasi-binäre System NiAs–Ni$_{1.5}$Sn, Z. Anorganische und Allgemeine Chemie 337, 200–204 (1965), doi:10.1002/zaac.19653370314.
Found in
- P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.
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_hP4_194_c_a --params=$a,c/a$