AFLOW Prototype: AB2_cP12_205_a_c
Prototype | : | FeS2 |
AFLOW prototype label | : | AB2_cP12_205_a_c |
Strukturbericht designation | : | $C2$ |
Pearson symbol | : | cP12 |
Space group number | : | 205 |
Space group symbol | : | $\text{Pa}\bar{3}$ |
AFLOW prototype command | : | aflow --proto=AB2_cP12_205_a_c --params=$a$,$x_{2}$ |
weakly anisotropic pyritewhich we have tabulated as P1 FeS2. He also gives crystallographic data for the cubic pyrite structure, which we report here. Also see the C18 (marcasite) FeS2 structure.
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = &0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = &0 \mathbf{\mathbf{\hat{x}}} + 0 \mathbf{\mathbf{\hat{y}}} + 0 \mathbf{\mathbf{\hat{z}}} & \left(4a\right) & \text{Fe} \\ \mathbf{B}_{2} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\mathbf{\hat{x}}}+ \frac12 \, a \, \mathbf{\mathbf{\hat{z}}}& \left(4a\right) & \text{Fe} \\ \mathbf{B}_{3} & = &\frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\mathbf{\hat{y}}}+ \frac12 \, a \, \mathbf{\mathbf{\hat{z}}}& \left(4a\right) & \text{Fe} \\ \mathbf{B}_{4} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& = &\frac12 \, a \, \mathbf{\mathbf{\hat{x}}}+ \frac12 \, a \, \mathbf{\mathbf{\hat{y}}}& \left(4a\right) & \text{Fe} \\ \mathbf{B}_{5} & = &x_{2} \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ x_{2} \, \mathbf{a}_{3}& = &x_{2} \, a \, \mathbf{\mathbf{\hat{x}}}+ x_{2} \, a \, \mathbf{\mathbf{\hat{y}}}+ x_{2} \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{6} & = &\left(\frac12 - x_{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{3}& = &\left(\frac12 - x_{2}\right) \, a \, \mathbf{\mathbf{\hat{x}}}- x_{2} \, a \, \mathbf{\mathbf{\hat{y}}}+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{7} & = &- x_{2} \, \mathbf{a}_{1}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{2}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{3}& = &- x_{2} \, a \, \mathbf{\mathbf{\hat{x}}}+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\mathbf{\hat{y}}}+ \left(\frac12 - x_{2}\right) \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{8} & = &\left(\frac12 + x_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}& = &\left(\frac12 + x_{2}\right) \, a \, \mathbf{\mathbf{\hat{x}}}+ \left(\frac12 - x_{2}\right) \, a \, \mathbf{\mathbf{\hat{y}}}- x_{2} \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{9} & = &- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}& = &- x_{2} \, a \, \mathbf{\mathbf{\hat{x}}}- x_{2} \, a \, \mathbf{\mathbf{\hat{y}}}- x_{2} \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{10} & = &\left(\frac12 + x_{2}\right) \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{3}& = &\left(\frac12 + x_{2}\right) \, a \, \mathbf{\mathbf{\hat{x}}}+ x_{2} \, a \, \mathbf{\mathbf{\hat{y}}}+ \left(\frac12 - x_{2}\right) \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{11} & = &x_{2} \, \mathbf{a}_{1}+ \left(\frac12 - x_{2}\right) \, \mathbf{a}_{2}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{3}& = &x_{2} \, a \, \mathbf{\mathbf{\hat{x}}}+ \left(\frac12 - x_{2}\right) \, a \, \mathbf{\mathbf{\hat{y}}}+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \mathbf{B}_{12} & = &\left(\frac12 - x_{2}\right) \, \mathbf{a}_{1}+ \left(\frac12 + x_{2}\right) \, \mathbf{a}_{2}+ x_{2} \, \mathbf{a}_{3}& = &\left(\frac12 - x_{2}\right) \, a \, \mathbf{\mathbf{\hat{x}}}+ \left(\frac12 + x_{2}\right) \, a \, \mathbf{\mathbf{\hat{y}}}+ x_{2} \, a \, \mathbf{\mathbf{\hat{z}}}& \left(8c\right) & \text{S} \\ \end{array} \]