MoSi$_{2}$ ($C11_{b}$) Structure: AB2_tI6_139_a_e-001
| Prototype | MoSi$_{2}$ |
| AFLOW prototype label | AB2_tI6_139_a_e-001 |
| Strukturbericht designation | $C11_{b}$ |
| ICSD | 85756 |
| CCDC | 1645669 |
| Pearson symbol | tI6 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB2_tI6_139_a_e-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}$ |
Other compounds with this structure
AgZr$_{2}$, AuHf$_{2}$, AuMn$_{2}$, AuZr$_{2}$, BeAu$_{2}$, CdTi$_{2}$, CuHf$_{2}$, CuTl$_{2}$, CuZr$_{2}$, DyAg$_{2}$, DyAu$_{2}$, DyTl$_{2}$, ErAu$_{2}$, GdAg$_{2}$, GdAu$_{2}$, HfAu$_{2}$, LuAu$_{2}$, MnAu$_{2}$, MoGe$_{2}$, MoU$_{2}$, β-PdBi$_{2}$, PdHf$_{2}$, PdTi$_{2}$, PtHf$_{2}$, ReSi$_{2}$, TaNi$_{2}$, TiAu$_{2}$, WSi$_{2}$, ZrAu$_{2}$, ZrPd$_{2}$
- When $c=3a$ and $z_{2}=1/3$ the atoms are on the sites of a body-centered cubic ($A2$) lattice. For MoSi$_{2}$ itself, (Harada, 1998) gives $c/a = 2.45$ and $z_{2}=0.3353$. Other compounds in this structure have very different values of $c/a$ and even $z_{2}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Mo I |
| $\mathbf{B_{2}}$ | = | $z_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (4e) | Si I |
| $\mathbf{B_{3}}$ | = | $- z_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}$ | = | $- c z_{2} \,\mathbf{\hat{z}}$ | (4e) | Si I |
References
- Y. Harada, M. Morinaga, D. Saso, M. Takata, and M. Sakata, Refinement of crystal structure in MoSi$_2$, Intermetallics 6, 523–527 (1998), doi:10.1016/S0966-9795(97)00102-7.
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=AB2_tI6_139_a_e --params=$a,c/a,z_{2}$