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 |
| 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, $\beta$-CoS, CoSb, CoSe, CoTe, CrH, $\beta$-CrSb, CrSe, CuSn, FeS, $\alpha$-FeSe, $\alpha$''-FeSe, IrPb, IrS, IrSb, IrSn, IrTe, MgPo, MnAs, MnBi (L.T.), MnSb, MnTe (L.T.), NbS$_{1+x}$, NiBi, $\delta$-NiS, NiSb, NiSe (H.T.), NiSn, NiTe, PdSb, PdTe, PtB, PtBi, PtPb, PtSb, PtSn, RhSe, RhSn, RhTe, ScSe, ThBi, $\beta$-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.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
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.
Prototype Generator
aflow --proto=AB_hP4_194_c_a --params=$a,c/a$