Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B_hP6_191_h_e

  • 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)

Cu2Te ($C_{h}$) Structure: A2B_hP6_191_h_e

Picture of Structure; Click for Big Picture
Prototype : Cu2Te
AFLOW prototype label : A2B_hP6_191_h_e
Strukturbericht designation : $C_{h}$
Pearson symbol : hP6
Space group number : 191
Space group symbol : $\text{P6/mmm}$
AFLOW prototype command : aflow --proto=A2B_hP6_191_h_e
--params=
$a$,$c/a$,$z_{1}$,$z_{2}$


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:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & =&z_{1} \, \mathbf{a}_{3}& = &z_{1} \, c \, \mathbf{\hat{z}}& \left(2e\right) & \text{Te} \\ \mathbf{B}_{2} & =&- z_{1} \, \mathbf{a}_{3}& = &- z_{1} \, c \, \mathbf{\hat{z}}& \left(2e\right) & \text{Te} \\ \mathbf{B}_{3} & =&\frac13 \mathbf{a}_{1}+ \frac23 \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac1{2\sqrt{3}} \, a \, \mathbf{\hat{y}}+ z_{2} \, c \, \mathbf{\hat{z}}& \left(4h\right) & \text{Cu} \\ \mathbf{B}_{4} & =&\frac23 \mathbf{a}_{1}+ \frac13 \mathbf{a}_{2}+ z_{2} \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}- \frac1{2\sqrt{3}} \, a \, \mathbf{\hat{y}}+ z_{2} \, c \, \mathbf{\hat{z}}& \left(4h\right) & \text{Cu} \\ \mathbf{B}_{5} & =&\frac23 \mathbf{a}_{1}+ \frac13 \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}- \frac1{2\sqrt{3}} \, a \, \mathbf{\hat{y}}- z_{2} \, c \, \mathbf{\hat{z}}& \left(4h\right) & \text{Cu} \\ \mathbf{B}_{6} & =&\frac13 \mathbf{a}_{1}+ \frac23 \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac1{2\sqrt{3}} \, a \, \mathbf{\hat{y}}- z_{2} \, c \, \mathbf{\hat{z}}& \left(4h\right) & \text{Cu} \\ \end{array} \]

References

  • H. Nowotny, Die Kristallstruktur von Cu2Te, Z. Metallkd. 37, 40–42 (1946).

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn., pp. 3014.

Geometry files


Prototype Generator

aflow --proto=A2B_hP6_191_h_e --params=

Species:

Running:

Output: