Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A3B4C_cP8_215_d_e_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)

Sulvanite (Cu3S4V, $H2_{4}$) Structure: A3B4C_cP8_215_d_e_a

Picture of Structure; Click for Big Picture
Prototype : Cu3S4V
AFLOW prototype label : A3B4C_cP8_215_d_e_a
Strukturbericht designation : $H2_{4}$
Pearson symbol : cP8
Space group number : 215
Space group symbol : $\text{P}\bar{4}\text{3m}$
AFLOW prototype command : aflow --proto=A3B4C_cP8_215_d_e_a
--params=
$a$,$x_{3}$


Other compounds with this structure

  • Cu3S4Nb, Cu3S4Ta, Cu3Se4Nb, Cu3Te4Ta, Cu3Te4V

  • This structure is very similar to lazarevićite (AsCu3S4), except that in this case the copper atoms are on the cubic edges [the (3d) sites] rather than the cubic faces [the (3c) sites].

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:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = &0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = &0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(1a\right) & \text{V} \\ \mathbf{B}_{2} & = &\frac12 \, \mathbf{a}_{1}& = &\frac12 \, a \, \mathbf{\hat{x}}& \left(3d\right) & \text{Cu} \\ \mathbf{B}_{3} & = &\frac12 \, \mathbf{a}_{2}& = &\frac12 \, a \, \mathbf{\hat{y}}& \left(3d\right) & \text{Cu} \\ \mathbf{B}_{4} & = &\frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{z}}& \left(3d\right) & \text{Cu} \\ \mathbf{B}_{5} & = &x_{3} \, \mathbf{a}_{1}+ x_{3} \, \mathbf{a}_{2}+ x_{3} \, \mathbf{a}_{3}& = &x_{3} \, a \, \mathbf{\hat{x}}+ x_{3} \, a \, \mathbf{\hat{y}}+ x_{3} \, a \, \mathbf{\hat{z}}& \left(4e\right) & \text{S} \\ \mathbf{B}_{6} & = &- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+ x_{3} \, \mathbf{a}_{3}& = &- x_{3} \, a \, \mathbf{\hat{x}}- x_{3} \, a \, \mathbf{\hat{y}}+ x_{3} \, a \, \mathbf{\hat{z}}& \left(4e\right) & \text{S} \\ \mathbf{B}_{7} & = &- x_{3} \, \mathbf{a}_{1}+ x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}& = &- x_{3} \, a \, \mathbf{\hat{x}}+ x_{3} \, a \, \mathbf{\hat{y}}- x_{3} \, a \, \mathbf{\hat{z}}& \left(4e\right) & \text{S} \\ \mathbf{B}_{8} & = &x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}& = &x_{3} \, a \, \mathbf{\hat{x}}- x_{3} \, a \, \mathbf{\hat{y}}- x_{3} \, a \, \mathbf{\hat{z}}& \left(4e\right) & \text{S} \\ \end{array} \]

References

  • F. J. Trojer, Refinement of the Structure of Sulvanite, Am. Mineral. 51, 890–894 (1966).

Found in

  • R. T. Downs and M. Hall–Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

Geometry files


Prototype Generator

aflow --proto=A3B4C_cP8_215_d_e_a --params=

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