Library of Crystallographic Prototypes

    M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
    D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

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=$a,c/a,x_{2}$
View the structure from several different perspectives
View the primitive and conventional cell

Other compounds with this structure

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

Hexagonal primitive vectors:

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

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=

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