$F6_{1}$ Chalcopyrite (CuFeS$_{2}$) Structure (Obsolete): ABC2_tP4_115_a_c_g-001
| Prototype | CuFeS$_{2}$ |
| AFLOW prototype label | ABC2_tP4_115_a_c_g-001 |
| Strukturbericht designation | $F6_{1}$ |
| Mineral name | chalcopyrite |
| ICSD | 27653 |
| Pearson symbol | tP4 |
| Space group number | 115 |
| Space group symbol | $P\overline{4}m2$ |
| AFLOW prototype command |
aflow --proto=ABC2_tP4_115_a_c_g-001
--params=$a, \allowbreak c/a, \allowbreak z_{3}$ |
- 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.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1c) | Fe I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (2g) | S I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{3} \,\mathbf{\hat{z}}$ | (2g) | S I |
References
- R. Groß and N. Groß, Die Atomanordnung des Kupferkieses und die Struktur der Beruehrungsflaechen gesetzmaessig verwachsener Kristalle, Neues Jahrb. f. Min. Beil. 48, 113–135 (1923).
Found in
- P. P. Ewald and C. Hermann, eds., Strukturbericht 1913-1928 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
Prototype Generator
aflow --proto=ABC2_tP4_115_a_c_g --params=$a,c/a,z_{3}$