Pyrite (FeS$_{2}$, $C2$) Structure: AB2_cP12_205_a_c-001
| Prototype | FeS$_{2}$ |
| AFLOW prototype label | AB2_cP12_205_a_c-001 |
| Strukturbericht designation | $C2$ |
| Mineral name | pyrite |
| ICSD | 15012 |
| CCDC | 1595797 |
| Pearson symbol | cP12 |
| Space group number | 205 |
| Space group symbol | $Pa\overline{3}$ |
| AFLOW prototype command |
aflow --proto=AB2_cP12_205_a_c-001
--params=$a, \allowbreak x_{2}$ |
Other compounds with this structure
AuN$_{2}$, AuSb$_{2}$, BeO$_{2}$, BeS$_{2}$, CaC$_{2}$, CdO$_{2}$, CdS$_{2}$, CdSe$_{2}$, CoAsS, CoS$_{2}$, CoSe$_{2}$, CoTe$_{2}$, CuS$_{2}$, CuSe$_{2}$, CuTe$_{2}$, FeO$_{2}$, FeS$_{2}$, FeSe$_{2}$, FeTe$_{2}$, GeN$_{2}$, HfN$_{2}$, IrN$_{2}$, IrO$_{2}$, IrS$_{2}$, IrTe$_{2}$, MgO$_{2}$, MgSe$_{2}$, MgTe$_{2}$, MnF$_{2}$, MnS$_{2}$, MnSe$_{2}$, MnTe$_{2}$, NaO$_{2}$, NiAs$_{2}$, NiN$_{2}$, NiP$_{2}$, NiS$_{2}$ (vaesite), NiSe$_{2}$, NiTe$_{2}$, OsN$_{2}$, OsS$_{2}$, OsSe$_{2}$, OsTe$_{2}$, PN$_{2}$, PaO$_{2}$, PdAs$_{2}$, PdN$_{2}$, PdSb$_{2}$, PtAs$_{2}$ (sperrylite), PtBi$_{2}$, PtN$_{2}$, PtO$_{2}$, PtP$_{2}$, PtSb$_{2}$, RhN$_{2}$, RhS$_{2}$, RhSe$_{2}$, RhTe$_{2}$, RuN$_{2}$, RuS$_{2}$, RuSe$_{2}$, RuTe$_{2}$, SiAs$_{2}$, SiC$_{2}$, SiN$_{2}$, SiP$_{2}$, SnN$_{2}$, ThC$_{2}$, TiS$_{2}$, UO$_{2}$, ZnO$_{2}$, ZnS$_{2}$, ZnSe$_{2}$, Co(SSe), Cu(SeTe), Ir(AsS), Ir(AsSe), Ir(AsTe), Ir(BiTe), Ir(PS), Ni(AsS), Ni(AsSe), Ni(PS), Ni(SSe), Pd(AsSb), Pd(SbTe), Pt(AsP), Pt(AsS), Pt(BiSb), Pt(GeTe), Pt(PbTe), Pt(SbTe), Pt(SeSn), Pt(SnS), Pt(SnTe), Rh(AsS), Rh(AsSe), Rh(AsTe), Rh(BiTe), Rh(PS), Rh(SbTe), Ru(SSe), Ru(SeTe), (Co$_{0.5}$Ru$_{0.5}$)S$_{2}$, (Fe$_{0.5}$Ni$_{0.5}$)S$_{2}$, (Fe$_{0.5}$Ni$_{0.5}$)Se$_{2}$, (Fe$_{0.5}$Ni$_{0.5}$)Te$_{2}$, (Rh$_{0.5}$Ru$_{0.5}$)S$_{2}$
- FeS$_{2}$ has been found in at least four forms:
- A triclinic ($P1$ #1) phase,
- A low temperature orthorhombic pyrite phase (Bayliss, 1977),
- The most commonly observed state, cubic pyrite ($C2$) (this structure), and
- Orthorhombic martensite ($C18$).
- Compounds of the form A(BC) place the A atom on the Fe I (4a) site with the B and C atoms alloyed on the S I (8c) site. Compounds of the form (A$_{0.5}$B$_{0.5}$)C$_{2}$ have the A and B atoms alloyed on the (4a) site with the C atom on the (8c) site.
- We have rewritten this page to include the original source of the data from (Brostigen, 1969). Previously we only referenced (Bayliss, 1977).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Fe I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4a) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4a) | Fe I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (4a) | Fe I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{9}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{10}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{11}}$ | = | $x_{2} \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8c) | S I |
| $\mathbf{B_{12}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8c) | S I |
References
- G. Brostigen and A. Kjekshus, Redetermined Crystal Structure of FeS$_{2}$ (Pyrite), Acta Chem. Scand. 23, 2186–2188 (1969), doi:10.3891/acta.chem.scand.23-2186.
Found in
- P. Bayliss, Crystal structure refinement of a weakly anisotropic pyrite, Am. Mineral. 62, 1168–1172 (1977).
- R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
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_cP12_205_a_c --params=$a,x_{2}$