AFLOW Prototype: ABC6D2_mC40_15_e_e_3f_f
Prototype | : | CaFeO6Si2 |
AFLOW prototype label | : | ABC6D2_mC40_15_e_e_3f_f |
Strukturbericht designation | : | None |
Pearson symbol | : | mC40 |
Space group number | : | 15 |
Space group symbol | : | $\text{C2/c}$ |
AFLOW prototype command | : | aflow --proto=ABC6D2_mC40_15_e_e_3f_f --params=$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$y_{2}$,$x_{3}$,$y_{3}$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$,$x_{6}$,$y_{6}$,$z_{6}$ |
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =& - y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + \frac14 \, \mathbf{a}_{3}& = &\frac14 \, c \, \cos\beta \, \mathbf{\hat{x}}+ y_{1} \, b \, \mathbf{\hat{y}}+ \frac14 \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(4e\right) & \text{Ca} \\ \mathbf{B}_{2} & =& y_{1} \, \mathbf{a}_{1} - y_{1} \, \mathbf{a}_{2} + \frac34 \, \mathbf{a}_{3}& = &\frac34 \, c \, \cos\beta \, \mathbf{\hat{x}}- y_{1} \, b \, \mathbf{\hat{y}}+ \frac34 \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(4e\right) & \text{Ca} \\ \mathbf{B}_{3} & =& - y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \frac14 \, \mathbf{a}_{3}& = &\frac14 \, c \, \cos\beta \, \mathbf{\hat{x}}+ y_{2} \, b \, \mathbf{\hat{y}}+ \frac14 \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(4e\right) & \text{Fe} \\ \mathbf{B}_{4} & =& y_{2} \, \mathbf{a}_{1} - y_{2} \, \mathbf{a}_{2} + \frac34 \, \mathbf{a}_{3}& = &\frac34 \, c \, \cos\beta \, \mathbf{\hat{x}}- y_{2} \, b \, \mathbf{\hat{y}}+ \frac34 \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(4e\right) & \text{Fe} \\ \mathbf{B}_{5} & =&\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+ \left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}+ z_{3} \, \mathbf{a}_{3}& = &\left(x_{3} \, a + z_{3} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{3} \, b \, \mathbf{\hat{y}}+ z_{3} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O I} \\ \mathbf{B}_{6} & =&- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}+ \left(y_{3} - x_{3}\right) \, \mathbf{a}_{2}+ \left(\frac12 - z_{3}\right) \, \mathbf{a}_{3}& = &\left( - x_{3} \, a + \left(\frac12 - z_{3}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{3} \, b \, \mathbf{\hat{y}}+ \left(\frac12 - z_{3}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O I} \\ \mathbf{B}_{7} & =&\left(y_{3} - x_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}& = &- \left(x_{3} \, a + z_{3} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{3} \, b \, \mathbf{\hat{y}}- z_{3} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O I} \\ \mathbf{B}_{8} & =&\left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}+ \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+ \left(\frac12 + z_{3}\right) \, \mathbf{a}_{3}& = &\left(x_{3} \, a + \left(\frac12 + z_{3}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{3} \, b \, \mathbf{\hat{y}}+ \left(\frac12 + z_{3}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O I} \\ \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(x_{4} \, a + z_{4} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{4} \, b \, \mathbf{\hat{y}}+ z_{4} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O II} \\ \mathbf{B}_{10} & =&- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+ \left(y_{4} - x_{4}\right) \, \mathbf{a}_{2}+ \left(\frac12 - z_{4}\right) \, \mathbf{a}_{3}& = &\left( - x_{4} \, a + \left(\frac12 - z_{4}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{4} \, b \, \mathbf{\hat{y}}+ \left(\frac12 - z_{4}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O II} \\ \mathbf{B}_{11} & =&\left(y_{4} - x_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}& = &- \left(x_{4} \, a + z_{4} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{4} \, b \, \mathbf{\hat{y}}- z_{4} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O II} \\ \mathbf{B}_{12} & =&\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+ \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+ \left(\frac12 + z_{4}\right) \, \mathbf{a}_{3}& = &\left(x_{4} \, a + \left(\frac12 + z_{4}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{4} \, b \, \mathbf{\hat{y}}+ \left(\frac12 + z_{4}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O II} \\ \mathbf{B}_{13} & =&\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+ \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}+ z_{5} \, \mathbf{a}_{3}& = &\left(x_{5} \, a + z_{5} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{5} \, b \, \mathbf{\hat{y}}+ z_{5} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O III} \\ \mathbf{B}_{14} & =&- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+ \left(y_{5} - x_{5}\right) \, \mathbf{a}_{2}+ \left(\frac12 - z_{5}\right) \, \mathbf{a}_{3}& = &\left( - x_{5} \, a + \left(\frac12 - z_{5}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{5} \, b \, \mathbf{\hat{y}}+ \left(\frac12 - z_{5}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O III} \\ \mathbf{B}_{15} & =&\left(y_{5} - x_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}& = &- \left(x_{5} \, a + z_{5} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{5} \, b \, \mathbf{\hat{y}}- z_{5} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O III} \\ \mathbf{B}_{16} & =&\left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+ \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+ \left(\frac12 + z_{5}\right) \, \mathbf{a}_{3}& = &\left(x_{5} \, a + \left(\frac12 + z_{5}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{5} \, b \, \mathbf{\hat{y}}+ \left(\frac12 + z_{5}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{O III} \\ \mathbf{B}_{17} & =&\left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}+ \left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}+ z_{6} \, \mathbf{a}_{3}& = &\left(x_{6} \, a + z_{6} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{6} \, b \, \mathbf{\hat{y}}+ z_{6} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{Si} \\ \mathbf{B}_{18} & =&- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}+ \left(y_{6} - x_{6}\right) \, \mathbf{a}_{2}+ \left(\frac12 - z_{6}\right) \, \mathbf{a}_{3}& = &\left( - x_{6} \, a + \left(\frac12 - z_{6}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}+ y_{6} \, b \, \mathbf{\hat{y}}+ \left(\frac12 - z_{6}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{Si} \\ \mathbf{B}_{19} & =&\left(y_{6} - x_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}& = &- \left(x_{6} \, a + z_{6} \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{6} \, b \, \mathbf{\hat{y}}- z_{6} \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{Si} \\ \mathbf{B}_{20} & =&\left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}+ \left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+ \left(\frac12 + z_{6}\right) \, \mathbf{a}_{3}& = &\left(x_{6} \, a + \left(\frac12 + z_{6}\right) \, c \, \cos\beta\right) \, \mathbf{\hat{x}}- y_{6} \, b \, \mathbf{\hat{y}}+ \left(\frac12 + z_{6}\right) \, c \, \sin\beta \, \mathbf{\hat{z}}& \left(8f\right) & \text{Si} \\ \end{array} \]