MnPS$_{3}$ Structure: ABC3_mC20_12_g_i_ij-001
| Prototype | MnPS$_{3}$ |
| AFLOW prototype label | ABC3_mC20_12_g_i_ij-001 |
| ICSD | 61391 |
| Pearson symbol | mC20 |
| Space group number | 12 |
| Space group symbol | $C2/m$ |
| AFLOW prototype command |
aflow --proto=ABC3_mC20_12_g_i_ij-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
CdPS$_{3}$, CdPSe$_{3}$, CoPS$_{3}$, CoPSe$_{3}$, CrGeTe$_{3}$, CrPS$_{3}$, FePS$_{3}$, FePSe$_{3}$, MnPS$_{3}$, MnPSe$_{3}$, NiPS$_{3}$, NiPSe$_{3}$, ZnPS$_{3}$
- FePS$_{3}$ is often used as the prototype for this structure, but (Ouvrard, 1985) lists MnPS$_{3}$ first, so we use that compound.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}$ | = | $b y_{1} \,\mathbf{\hat{y}}$ | (4g) | Mn I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}$ | = | $- b y_{1} \,\mathbf{\hat{y}}$ | (4g) | Mn I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | P I |
| $\mathbf{B_{4}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | P I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | S I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (4i) | S I |
| $\mathbf{B_{7}}$ | = | $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | S II |
| $\mathbf{B_{8}}$ | = | $- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | S II |
| $\mathbf{B_{9}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | S II |
| $\mathbf{B_{10}}$ | = | $\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8j) | S II |
References
- G. Ouvrard, R. Brec, and J. Rouxel, Structural determination of some MPS$_{3}$ layered phases (M = Mn, Fe, Co, Ni and Cd), Mater. Res. Bull. 20, 1181–1189 (1985), doi:10.1016/0025-5408(85)90092-3.
Found in
- V. Zhukov, S. Alvarez, and D. Novikov, Electronic band structure of the magnetic layered semiconductors MPS$_{3}$ (M = Mn, Fe and Ni), J. Phys. Chem. Solids 57, 647–652 (1996), doi:10.1016/0022-3697(95)00203-0.
Prototype Generator
aflow --proto=ABC3_mC20_12_g_i_ij --params=$a,b/a,c/a,\beta,y_{1},x_{2},z_{2},x_{3},z_{3},x_{4},y_{4},z_{4}$