Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB_cP2_221_b_a

  • 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)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

CsCl ($B2$) Structure: AB_cP2_221_b_a

Picture of Structure; Click for Big Picture
Prototype : CsCl
AFLOW prototype label : AB_cP2_221_b_a
Strukturbericht designation : $B2$
Pearson symbol : cP2
Space group number : 221
Space group symbol : $\text{Pm}\bar{3}\text{m}$
AFLOW prototype command : aflow --proto=AB_cP2_221_b_a
--params=
$a$


Other compounds with this structure

  • CsBr, CsI, RbCl, AlCo, AgZn, BeCu, MgCe, RuAl, SrTl

Simple Cubic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & a \, \mathbf{\hat{z}} \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = &0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = &0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(1a\right) & \text{Cs} \\ \mathbf{B}_{2} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}+ \frac12 \, a \, \mathbf{\hat{z}}& \left(1b\right) & \text{Cl} \\ \end{array} \]

References

  • V. Ganesan and K. S. Girirajan, Lattice parameter and thermal expansion of CsCl and CsBr by x–ray powder diffraction. I. Thermal expansion of CsCl from room temperature to 90° K, Pramana – Journal of Physics 27, 469–474 (1986).

Geometry files


Prototype Generator

aflow --proto=AB_cP2_221_b_a --params=

Species:

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