Cubic Lazarevićite (AsCu3S4) Structure: AB3C4_cP8_215_a_c_e

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Prototype : AsCu3S4
AFLOW prototype label : AB3C4_cP8_215_a_c_e
Strukturbericht designation : None
Pearson symbol : cP8
Space group number : 215
Space group symbol : $\mbox{P}\bar{4}\mbox{3m}$
AFLOW prototype command : aflow --proto=AB3C4_cP8_215_a_c_e
--params=
$a$,$x_{3}$


  • This structure is very similar to sulvanite (H24), except that in this case the copper atoms are on the cubic faces [the (3c) sites] rather than the cubic edges [the (3d) sites]. The actual composition of the sample under study is Cu3(As0.65Cu0.20Fe0.13)S4. We will ignore the alloying on the arsenic site here. The original reference for this structure, (Sclar, 1960), is apparently an abstract [see (Fleischer, 1961)] which does not appear in the online edition of the Geological Society of America Bulletin. We use the data for this structure printed in (Villars, 1991) Vol. I, 1111-1112. Note that (Villars, 2005) gives the reference a different set of authors.

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:

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

References

  • M. Fleischer, New Mineral Names, Am. Mineral. 46, 464–468 (1961).
  • C. B. Sclar and M. Drovenik, Lazarevićite, A New Cubic Copper–Arsenic Sulfied from Bor, Jugoslavia, Bull. Geo. Soc. Am. 71, 1970 (1960).
  • P. Villars and K. Cenzual, Landolt–Börnstein – Group III Condensed Matter (Springer–Verlag Berlin Heidelberg, 2005). Accessed through the Springer Materials site.

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. 1111-1112.

Geometry files


Prototype Generator

aflow --proto=AB3C4_cP8_215_a_c_e --params=

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