ZnTe (High–pressure) Structure: AB_hP6_144_a_a

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Prototype : ZnTe
AFLOW prototype label : AB_hP6_144_a_a
Strukturbericht designation : None
Pearson symbol : hP6
Space group number : 144
Space group symbol : $P3_{1}$
AFLOW prototype command : aflow --proto=AB_hP6_144_a_a
--params=
$a$,$c/a$,$x_{1}$,$y_{1}$,$z_{1}$,$x_{2}$,$y_{2}$,$z_{2}$


Trigonal Hexagonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{1}+y_{1}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{1}+y_{1}\right)a \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(3a\right) & \mbox{Te} \\ \mathbf{B}_{2} & = & -y_{1} \, \mathbf{a}_{1} + \left(x_{1}-y_{1}\right) \, \mathbf{a}_{2} + \left(\frac{1}{3} +z_{1}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{1}-y_{1}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{1}a \, \mathbf{\hat{y}} + \left(\frac{1}{3} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(3a\right) & \mbox{Te} \\ \mathbf{B}_{3} & = & \left(-x_{1}+y_{1}\right) \, \mathbf{a}_{1}-x_{1} \, \mathbf{a}_{2} + \left(\frac{2}{3} +z_{1}\right) \, \mathbf{a}_{3} & = & \left(-x_{1}+\frac{1}{2}y_{1}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{1}a \, \mathbf{\hat{y}} + \left(\frac{2}{3} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(3a\right) & \mbox{Te} \\ \mathbf{B}_{4} & = & x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{2}+y_{2}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{2}+y_{2}\right)a \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(3a\right) & \mbox{Zn} \\ \mathbf{B}_{5} & = & -y_{2} \, \mathbf{a}_{1} + \left(x_{2}-y_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{3} +z_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{2}-y_{2}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{2}a \, \mathbf{\hat{y}} + \left(\frac{1}{3} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(3a\right) & \mbox{Zn} \\ \mathbf{B}_{6} & = & \left(-x_{2}+y_{2}\right) \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2} + \left(\frac{2}{3} +z_{2}\right) \, \mathbf{a}_{3} & = & \left(-x_{2}+\frac{1}{2}y_{2}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{2}a \, \mathbf{\hat{y}} + \left(\frac{2}{3} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(3a\right) & \mbox{Zn} \\ \end{array} \]

References

  • K. Kusaba and D. J. Weidner, Structure of high pressure phase I in ZnTe, in AIP Conference Proceedings (1994), vol. 309, pp. 553–556, doi:10.1063/1.46096.

Found in

  • P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds, ASM International (2013).

Geometry files


Prototype Generator

aflow --proto=AB_hP6_144_a_a --params=

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