LiBC Structure: ABC_hP6_194_c_d_a-001
| Prototype | BCLi |
| AFLOW prototype label | ABC_hP6_194_c_d_a-001 |
| ICSD | 78731 |
| CCDC | 1639002 |
| Pearson symbol | hP6 |
| Space group number | 194 |
| Space group symbol | $P6_3/mmc$ |
| AFLOW prototype command |
aflow --proto=ABC_hP6_194_c_d_a-001
--params=$a, \allowbreak c/a$ |
Other compounds with this structure
AgAsBa, AgAsEu, AgAsSr, AgBaBi, AgBaP, AgBaSb, AgBiCa, AgBiEu, AgBiSr, AgEuP, AgEuSb, AgPSr, AgSbSr, AlAuCe, AlAuTi, AlCeIr, AlDyZn, AlErZn, AlGaYb, AlGdZn, AlMnPt, AlPtTi, AlTmZn, AlYZn, AsAuBa, AsAuCa, AsAuEu, AsBaCu, AsBeNa, AsCaCu, AsCePd, AsCuEu, AsCuSr, AsHgK, AsKZn, AsLaPd, AsNdPd, AsPdSr, AsPtSr, AsSrZn, AuBaBi, AuBaP, AuBaSb, AuBiSr, AuCaP, AuCePb, AuCeSn, AuDySn, AuEuP, AuEuSb, AuGaTi, AuHoSn, AuKTe, AuLaPb, AuLiSn, AuNaTe, AuNdPb, AuNdSn, AuPbPr, AuPbSm, AuPdSn, AuPrSn, AuRbTe, AuSbSr, AuSmSn, AuSnTb, AuSnU, AuSnY, BaBiCu, BaCdGe, BaCuP, BaCuSb, BaGeZn, BaHgSn, BaLiP, BaLiSb, BaPbZn, BaSiZn, BaSnZn, BCLi, BeGeLa, BeHfSi, BeNaSb, BeSiZr, BiCaCu, BiCuEu, BiCuSr, BiCuYb, BiEuZn, BiSrZn, CaCuP, CaCuSb, CaGeZn, CaHgPb, CaHgSn, CaPbZn, CaSiZn, CaSnZn, CdCeTl, CdLaTl, CdNdTl, CdPrTl, CdSmTl, CeCuGe, CeCuIn, CeCuPb, CeCuSi, CeCuSn, CeGaZn, CeGeNi, CeHSe, CeInZn, CeNiSn, CePdSb, CePPd, CeTlZn, CoCrGe, CoFeGe, CoGeMn, CoGeU, CoMnSi, CoMnSn, CoNiSb, CoNiSn, CrFeSb, CsSbZn, CuDyGa, CuDyPb, CuDySi, CuDySn, CuErPb, CuErSi, CuErSn, CuEuP, CuEuSb, CuGaHf, CuGaU, CuGaZr, CuGdPb, CuGdSi, CuGdSn, CuGeHo, CuGeTm, CuGeYb, CuHoPb, CuHoSi, CuHoSn, CuKSe, CuKTe, CuLaPb, CuLaSi, CuLaSn, CuLuSi, CuLuSn, CuMnSb, CuNdSi, CuNdSn, CuPbPr, CuPbSm, CuPbYb, CuPrSi, CuPrSn, CuPSr, CuSbSr, CuSbYb, CuScSn, CuSiSm, CuSiTb, CuSiTm, CuSiY, CuSiYb, CuSmSn, CuSnTb, CuSnTm, CuSnU, CuSnY, DyGaZn, DyInZn, DyPdSb, DyTlZn, ErGaZn, ErInZn, ErTlZn, EuGeZn, EuPPd, EuPPt, EuSbZn, EuSiZn, FeGeMn, FeGeNi, FeMnSb, FeSbV, FLaSe, GaGdZn, GaLaZn, GaMnNi, GaMnPd, GaMnPt, GaNbRh, GaPrZn, GaPtTi, GaSmZn, GaTmZn, GaYZn, GdInZn, GdPdSb, GdPPd, GdTlZn, GeMnNi, GeNiU, HgKSb, HgPbYb, HoInZn, InLaZn, InNdZn, InPrZn, InSmZn, InYbZn, KLiS, KNaS, KPZn, KSbZn, LaNiSb, LaPdSb, LaPPd, LaTlZn, LiPSr, MnNiSi, MnSbZn, NdPdSb, NdPPd, NdTlZn, NiPtSn, NiPZr, NiSbV, PbSrZn, PdPrSb, PdSbSm, PdSbTb, PdSbU, PdSnU, PPdPr, PPdSm, PSrZn, RbSbZn, SbSrZn, SiSrZn, SmTlZn, SnSrZn
- This is the parent of the Li$_{1-x}$BC Structure. The ICSD lists several different structure types for these compounds, but the Wykcoff positions are fixed so the only difference between the structures are the lattice constants. We lump all these structures together under one prototype. The order of the elements is alphabetical, we do not distinguish which element is on the (2a) site.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Li I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2a) | Li 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) | B 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) | B I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (2d) | C I |
| $\mathbf{B_{6}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (2d) | C I |
References
- M. Wörle, R. Nesper, G. Mair, M. Schwarz, and H. G. V. Schnering, LiBC – ein vollständig interkalierter Heterographit, Z. Anorganische und Allgemeine Chemie 621, 1153–1159 (1995), doi:10.1002/zaac.19956210707.
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=ABC_hP6_194_c_d_a --params=$a,c/a$