AFLOW Prototype: AB6C18D4E2_mC62_5_a_2b2c_9c_2c_c
Prototype | : | CaCu6O18P4Rb2 |
AFLOW prototype label | : | AB6C18D4E2_mC62_5_a_2b2c_9c_2c_c |
Strukturbericht designation | : | None |
Pearson symbol | : | mC62 |
Space group number | : | 5 |
Space group symbol | : | $C2$ |
AFLOW prototype command | : | aflow --proto=AB6C18D4E2_mC62_5_a_2b2c_9c_2c_c --params=$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$y_{2}$,$y_{3}$,$x_{4}$,$y_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$,$x_{6}$,$y_{6}$,$z_{6}$,$x_{7}$,$y_{7}$,$z_{7}$,$x_{8}$,$y_{8}$,$z_{8}$,$x_{9}$,$y_{9}$,$z_{9}$,$x_{10}$,$y_{10}$,$z_{10}$,$x_{11}$,$y_{11}$,$z_{11}$,$x_{12}$,$y_{12}$,$z_{12}$,$x_{13}$,$y_{13}$,$z_{13}$,$x_{14}$,$y_{14}$,$z_{14}$,$x_{15}$,$y_{15}$,$z_{15}$,$x_{16}$,$y_{16}$,$z_{16}$,$x_{17}$,$y_{17}$,$z_{17}$ |
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} & = & y_{1}b \, \mathbf{\hat{y}} & \left(2a\right) & \text{Ca} \\ \mathbf{B}_{2} & = & -y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c\cos\beta \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \frac{1}{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2b\right) & \text{Cu I} \\ \mathbf{B}_{3} & = & -y_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c\cos\beta \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + \frac{1}{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2b\right) & \text{Cu II} \\ \mathbf{B}_{4} & = & \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(4c\right) & \text{Cu III} \\ \mathbf{B}_{5} & = & \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(4c\right) & \text{Cu III} \\ \mathbf{B}_{6} & = & \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(4c\right) & \text{Cu IV} \\ \mathbf{B}_{7} & = & \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(4c\right) & \text{Cu IV} \\ \mathbf{B}_{8} & = & \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(4c\right) & \text{O I} \\ \mathbf{B}_{9} & = & \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(4c\right) & \text{O I} \\ \mathbf{B}_{10} & = & \left(x_{7}-y_{7}\right) \, \mathbf{a}_{1} + \left(x_{7}+y_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(x_{7}a+z_{7}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{7}b \, \mathbf{\hat{y}} + z_{7}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O II} \\ \mathbf{B}_{11} & = & \left(-x_{7}-y_{7}\right) \, \mathbf{a}_{1} + \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(-x_{7}a-z_{7}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{7}b \, \mathbf{\hat{y}}-z_{7}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O II} \\ \mathbf{B}_{12} & = & \left(x_{8}-y_{8}\right) \, \mathbf{a}_{1} + \left(x_{8}+y_{8}\right) \, \mathbf{a}_{2} + z_{8} \, \mathbf{a}_{3} & = & \left(x_{8}a+z_{8}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{8}b \, \mathbf{\hat{y}} + z_{8}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O III} \\ \mathbf{B}_{13} & = & \left(-x_{8}-y_{8}\right) \, \mathbf{a}_{1} + \left(-x_{8}+y_{8}\right) \, \mathbf{a}_{2}-z_{8} \, \mathbf{a}_{3} & = & \left(-x_{8}a-z_{8}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{8}b \, \mathbf{\hat{y}}-z_{8}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O III} \\ \mathbf{B}_{14} & = & \left(x_{9}-y_{9}\right) \, \mathbf{a}_{1} + \left(x_{9}+y_{9}\right) \, \mathbf{a}_{2} + z_{9} \, \mathbf{a}_{3} & = & \left(x_{9}a+z_{9}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{9}b \, \mathbf{\hat{y}} + z_{9}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O IV} \\ \mathbf{B}_{15} & = & \left(-x_{9}-y_{9}\right) \, \mathbf{a}_{1} + \left(-x_{9}+y_{9}\right) \, \mathbf{a}_{2}-z_{9} \, \mathbf{a}_{3} & = & \left(-x_{9}a-z_{9}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{9}b \, \mathbf{\hat{y}}-z_{9}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O IV} \\ \mathbf{B}_{16} & = & \left(x_{10}-y_{10}\right) \, \mathbf{a}_{1} + \left(x_{10}+y_{10}\right) \, \mathbf{a}_{2} + z_{10} \, \mathbf{a}_{3} & = & \left(x_{10}a+z_{10}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{10}b \, \mathbf{\hat{y}} + z_{10}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O V} \\ \mathbf{B}_{17} & = & \left(-x_{10}-y_{10}\right) \, \mathbf{a}_{1} + \left(-x_{10}+y_{10}\right) \, \mathbf{a}_{2}-z_{10} \, \mathbf{a}_{3} & = & \left(-x_{10}a-z_{10}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{10}b \, \mathbf{\hat{y}}-z_{10}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O V} \\ \mathbf{B}_{18} & = & \left(x_{11}-y_{11}\right) \, \mathbf{a}_{1} + \left(x_{11}+y_{11}\right) \, \mathbf{a}_{2} + z_{11} \, \mathbf{a}_{3} & = & \left(x_{11}a+z_{11}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{11}b \, \mathbf{\hat{y}} + z_{11}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O VI} \\ \mathbf{B}_{19} & = & \left(-x_{11}-y_{11}\right) \, \mathbf{a}_{1} + \left(-x_{11}+y_{11}\right) \, \mathbf{a}_{2}-z_{11} \, \mathbf{a}_{3} & = & \left(-x_{11}a-z_{11}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{11}b \, \mathbf{\hat{y}}-z_{11}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O VI} \\ \mathbf{B}_{20} & = & \left(x_{12}-y_{12}\right) \, \mathbf{a}_{1} + \left(x_{12}+y_{12}\right) \, \mathbf{a}_{2} + z_{12} \, \mathbf{a}_{3} & = & \left(x_{12}a+z_{12}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{12}b \, \mathbf{\hat{y}} + z_{12}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O VII} \\ \mathbf{B}_{21} & = & \left(-x_{12}-y_{12}\right) \, \mathbf{a}_{1} + \left(-x_{12}+y_{12}\right) \, \mathbf{a}_{2}-z_{12} \, \mathbf{a}_{3} & = & \left(-x_{12}a-z_{12}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{12}b \, \mathbf{\hat{y}}-z_{12}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O VII} \\ \mathbf{B}_{22} & = & \left(x_{13}-y_{13}\right) \, \mathbf{a}_{1} + \left(x_{13}+y_{13}\right) \, \mathbf{a}_{2} + z_{13} \, \mathbf{a}_{3} & = & \left(x_{13}a+z_{13}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{13}b \, \mathbf{\hat{y}} + z_{13}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O VIII} \\ \mathbf{B}_{23} & = & \left(-x_{13}-y_{13}\right) \, \mathbf{a}_{1} + \left(-x_{13}+y_{13}\right) \, \mathbf{a}_{2}-z_{13} \, \mathbf{a}_{3} & = & \left(-x_{13}a-z_{13}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{13}b \, \mathbf{\hat{y}}-z_{13}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O VIII} \\ \mathbf{B}_{24} & = & \left(x_{14}-y_{14}\right) \, \mathbf{a}_{1} + \left(x_{14}+y_{14}\right) \, \mathbf{a}_{2} + z_{14} \, \mathbf{a}_{3} & = & \left(x_{14}a+z_{14}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{14}b \, \mathbf{\hat{y}} + z_{14}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O IX} \\ \mathbf{B}_{25} & = & \left(-x_{14}-y_{14}\right) \, \mathbf{a}_{1} + \left(-x_{14}+y_{14}\right) \, \mathbf{a}_{2}-z_{14} \, \mathbf{a}_{3} & = & \left(-x_{14}a-z_{14}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{14}b \, \mathbf{\hat{y}}-z_{14}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{O IX} \\ \mathbf{B}_{26} & = & \left(x_{15}-y_{15}\right) \, \mathbf{a}_{1} + \left(x_{15}+y_{15}\right) \, \mathbf{a}_{2} + z_{15} \, \mathbf{a}_{3} & = & \left(x_{15}a+z_{15}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{15}b \, \mathbf{\hat{y}} + z_{15}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{P I} \\ \mathbf{B}_{27} & = & \left(-x_{15}-y_{15}\right) \, \mathbf{a}_{1} + \left(-x_{15}+y_{15}\right) \, \mathbf{a}_{2}-z_{15} \, \mathbf{a}_{3} & = & \left(-x_{15}a-z_{15}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{15}b \, \mathbf{\hat{y}}-z_{15}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{P I} \\ \mathbf{B}_{28} & = & \left(x_{16}-y_{16}\right) \, \mathbf{a}_{1} + \left(x_{16}+y_{16}\right) \, \mathbf{a}_{2} + z_{16} \, \mathbf{a}_{3} & = & \left(x_{16}a+z_{16}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{16}b \, \mathbf{\hat{y}} + z_{16}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{P II} \\ \mathbf{B}_{29} & = & \left(-x_{16}-y_{16}\right) \, \mathbf{a}_{1} + \left(-x_{16}+y_{16}\right) \, \mathbf{a}_{2}-z_{16} \, \mathbf{a}_{3} & = & \left(-x_{16}a-z_{16}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{16}b \, \mathbf{\hat{y}}-z_{16}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{P II} \\ \mathbf{B}_{30} & = & \left(x_{17}-y_{17}\right) \, \mathbf{a}_{1} + \left(x_{17}+y_{17}\right) \, \mathbf{a}_{2} + z_{17} \, \mathbf{a}_{3} & = & \left(x_{17}a+z_{17}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{17}b \, \mathbf{\hat{y}} + z_{17}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{Rb} \\ \mathbf{B}_{31} & = & \left(-x_{17}-y_{17}\right) \, \mathbf{a}_{1} + \left(-x_{17}+y_{17}\right) \, \mathbf{a}_{2}-z_{17} \, \mathbf{a}_{3} & = & \left(-x_{17}a-z_{17}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{17}b \, \mathbf{\hat{y}}-z_{17}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{Rb} \\ \end{array} \]