$F6_{1}$ (Chalcopyrite, CuFeS2) (obsolete) Structure : ABC2_tP4_115_a_c_g

Picture of Structure; Click for Big Picture
Prototype : CuFeS2
AFLOW prototype label : ABC2_tP4_115_a_c_g
Strukturbericht designation : $F6_{1}$
Pearson symbol : tP4
Space group number : 115
Space group symbol : $P\bar{4}m2$
AFLOW prototype command : aflow --proto=ABC2_tP4_115_a_c_g
--params=
$a$,$c/a$,$z_{3}$


  • This structure was presented as the Chalcopyrite structure and given the Strukturbericht designatiion $F6_{1}$ in (Ewald, 1931). It was subsequently replaced with the $E1_1$ (ABC2_tI16_122_a_b_d) structure, which is now the accepted structure for Chalcopyrite and similar compounds. We include the $F6_{1}$ structure as part of this historical record.

Simple Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{Cu} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(1c\right) & \mbox{Fe} \\ \mathbf{B}_{3} & = & \frac{1}{2} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2g\right) & \mbox{S} \\ \mathbf{B}_{4} & = & \frac{1}{2} \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}-z_{3}c \, \mathbf{\hat{z}} & \left(2g\right) & \mbox{S} \\ \end{array} \]

References

  • R. Groß and N. Groß, Die Atomanordnung des Kupferkieses und die Struktur der Beruehrungsflaechen gesetzmaessig verwachsener Kristalle, N. Jb. Miner., Mh.,\ Abt. A 48, 113–135 (1923).

Found in

  • P. P. Ewald and C. Hermann, eds., Strukturbericht 1913–1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).

Geometry files


Prototype Generator

aflow --proto=ABC2_tP4_115_a_c_g --params=

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