CrSi2 ($C40$) Structure: AB2_hP9_180_d_j

Picture of Structure; Click for Big Picture
Prototype : CrSi2
AFLOW prototype label : AB2_hP9_180_d_j
Strukturbericht designation : $C40$
Pearson symbol : hP9
Space group number : 180
Space group symbol : $\mbox{P6}_{2}\mbox{22}$
AFLOW prototype command : aflow --proto=AB2_hP9_180_d_j
--params=
$a$,$c/a$,$x_{2}$


Other compounds with this structure

  • Ge2Ta, Ge2V, HfSn2, Ge2Nb, MoSi2, Si2Ta, Si2V, Si2W

Hexagonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt{3}}{2} \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2} \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}}\\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1}& = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}- \frac{\sqrt3}4 \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(3d\right) & \mbox{Cr} \\ \mathbf{B}_{2}& = &\frac12 \, \mathbf{a}_{2}+ \frac16 \, \mathbf{a}_{3}& = &\frac14 \, a \, \mathbf{\hat{x}}+ \frac{\sqrt3}4 \, a \, \mathbf{\hat{y}}+ \frac16 \, c \, \mathbf{\hat{z}}& \left(3d\right) & \mbox{Cr} \\ \mathbf{B}_{3}& = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac56 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac56 \, c \, \mathbf{\hat{z}}& \left(3d\right) & \mbox{Cr} \\ \mathbf{B}_{4}& = &x_{2} \, \mathbf{a}_{1}+ 2 x_{2} \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac32 \, x_{2} \, a \, \mathbf{\hat{x}}+ \frac{\sqrt3}2 \, x_{2} \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(6j\right) & \mbox{Si} \\ \mathbf{B}_{5}& = &- 2 x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+ \frac16 \, \mathbf{a}_{3}& = &- \frac32 \, x_{2} \, a \, \mathbf{\hat{x}}+ \frac{\sqrt3}2 \, x_{2} \, a \, \mathbf{\hat{y}}+ \frac16 \, c \, \mathbf{\hat{z}}& \left(6j\right) & \mbox{Si} \\ \mathbf{B}_{6}& = &x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+ \frac56 \, \mathbf{a}_{3}& = &- \sqrt3 \, x_{2} \, a \, \mathbf{\hat{y}}+ \frac56 \, c \, \mathbf{\hat{z}}& \left(6j\right) & \mbox{Si} \\ \mathbf{B}_{7}& = &- x_{2} \, \mathbf{a}_{1}- 2 x_{2} \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &- \frac32 \, x_{2} \, a \, \mathbf{\hat{x}}- \frac{\sqrt3}2 \, x_{2} \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(6j\right) & \mbox{Si} \\ \mathbf{B}_{8}& = &2 x_{2} \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ \frac16 \, \mathbf{a}_{3}& = &\frac32 \, x_{2} \, a \, \mathbf{\hat{x}}- \frac{\sqrt3}2 \, x_{2} \, a \, \mathbf{\hat{y}}+ \frac16 \, c \, \mathbf{\hat{z}}& \left(6j\right) & \mbox{Si} \\ \mathbf{B}_{9}& = &- x_{2} \, \mathbf{a}_{1}+ x_{2} \, \mathbf{a}_{2}+ \frac56 \, \mathbf{a}_{3}& = &\sqrt3 \, x_{2} \, a \, \mathbf{\hat{y}}+ \frac56 \, c \, \mathbf{\hat{z}}& \left(6j\right) & \mbox{Si} \\ \end{array} \]

References

  • T. Dasgupta, J. Etourneau, B. Chevalier, S. F. Matar, and A. M. Umarji, Structural, thermal, and electrical properties of CrSi2, J. Appl. Phys. 103, 113516 (2008), doi:10.1063/1.2917347.

Geometry files


Prototype Generator

aflow --proto=AB2_hP9_180_d_j --params=

Species:

Running:

Output: