Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABC2_tP4_115_a_c_g

  • 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)

$F6_{1}$ (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 designation $F6_{1}$ 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:

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

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=

Species:

Running:

Output: