AFLOW Prototype: ABC2_tI16_122_a_b_d
Prototype | : | CuFeS2 |
AFLOW prototype label | : | ABC2_tI16_122_a_b_d |
Strukturbericht designation | : | $E1_{1}$ |
Pearson symbol | : | tI16 |
Space group number | : | 122 |
Space group symbol | : | $\text{I}\bar{4}\text{2d}$ |
AFLOW prototype command | : | aflow --proto=ABC2_tI16_122_a_b_d --params=$a$,$c/a$,$x_{3}$ |
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{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(4a\right) & \text{Cu} \\ \mathbf{B_2} & = &\frac34 \, \mathbf{a}_{1}+ \frac14 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4a\right) & \text{Cu} \\ \mathbf{B_3} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& = &\frac12 \, c \, \mathbf{\hat{z}}& \left(4b\right) & \text{Fe} \\ \mathbf{B_4} & = &\frac14 \, \mathbf{a}_{1}+ \frac34 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4b\right) & \text{Fe} \\ \mathbf{B_5} & = &\frac38 \, \mathbf{a}_{1}+ \left(\frac18 + x_{3}\right) \, \mathbf{a}_{2}+ \left(\frac14 + x_{3}\right) \, \mathbf{a}_{3}& = &x_{3} \, a \, \mathbf{\hat{x}}+ \frac14 \, a \, \mathbf{\hat{y}}+ \frac18 \, c \, \mathbf{\hat{z}}& \left(8d\right) & \text{S} \\ \mathbf{B_6} & = &\frac78 \, \mathbf{a}_{1}+ \left(\frac18 - x_{3}\right) \, \mathbf{a}_{2}+ \left(\frac34 - x_{3}\right) \, \mathbf{a}_{3}& = &- x_{3} \, a \, \mathbf{\hat{x}}+ \frac34 \, a \, \mathbf{\hat{y}}+ \frac18 \, c \, \mathbf{\hat{z}}& \left(8d\right) & \text{S} \\ \mathbf{B_7} & = &\left(\frac78 - x_{3}\right) \, \mathbf{a}_{1}+ \frac18 \, \mathbf{a}_{2}+ \left(\frac14 - x_{3}\right) \, \mathbf{a}_{3}& = &\frac34 \, a \, \mathbf{\hat{x}}+ \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{y}}+ \frac38 \, c \, \mathbf{\hat{z}}& \left(8d\right) & \text{S} \\ \mathbf{B_8} & = &\left(\frac78 + x_{3}\right) \, \mathbf{a}_{1}+ \frac58 \, \mathbf{a}_{2}+ \left(\frac34 + x_{3}\right) \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{y}}+ \frac38 \, c \, \mathbf{\hat{z}}& \left(8d\right) & \text{S} \\ \end{array} \]