Henryite [(Ag$_{1.48}$Cu$_{1.44}$Fe$_{0.32}$)Te$_{2}$] Structure: AB3C2_cP12_224_a_d_b-001
| Prototype | (Ag$_{1.48}$Cu$_{1.44}$Fe$_{0.32}$)Te$_{2}$ |
| AFLOW prototype label | AB3C2_cP12_224_a_d_b-001 |
| Mineral name | henryite |
| ICSD | 239361 |
| CCDC | 1710367 |
| Pearson symbol | cP12 |
| Space group number | 224 |
| Space group symbol | $Pn\overline{3}m$ |
| AFLOW prototype command |
aflow --proto=AB3C2_cP12_224_a_d_b-001
--params=$a$ |
- The ICSD entries for (Bindi, 2014, ICSD 23936) and (Cohen-Addad, 1971 ICSD 5165) are identical except for the rounding of the site occupation. We reference the newer version as it is more accessible to the user.
- The (2a) and (6d) sites are 37% silver, 48% copper, and 0.8% iron, giving the observed stoichiometry.
- We arbitrarily assign silver to the (2a) site and copper to the (6c) cite.
- Both papers put the structure in space group $Fd\overline{3}c$ #228, with the atoms occupying the (16a), (32c), and (48d) sites, however these sites are identical to the (2a), (4b) and (6d) sites of space group $Pn\overline{3}m$ #224 with $a_{224} = 1/2 a_{228}$. AFLOW favors the smaller unit cell, so we assign this structure to space group #224.
- In addtion, if the (2a) and (6c) sites are fully alloyed, this becomes the fluorite ($C1$) structure.
- The reported structure can be viewed by clicking the
load block
button and entering a value of 12.2\,Ångström.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (2a) | Ag I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (2a) | Ag I |
| $\mathbf{B_{3}}$ | = | $0$ | = | $0$ | (4b) | Te I |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (4b) | Te I |
| $\mathbf{B_{5}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4b) | Te I |
| $\mathbf{B_{6}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (4b) | Te I |
| $\mathbf{B_{7}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6d) | Cu I |
| $\mathbf{B_{8}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6d) | Cu I |
| $\mathbf{B_{9}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6d) | Cu I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6d) | Cu I |
| $\mathbf{B_{11}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ | (6d) | Cu I |
| $\mathbf{B_{12}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ | (6d) | Cu I |
References
- L. Bindi, Chemical and structural characterization of henryite, (Cu,Ag)$_{3+x}$Te$_{2}$ (x ≈ 0.40): A new structure type in the (Ag)-Cu-Te system, Solid State Sciences 38, 108–111 (2014), doi:10.1016/j.solidstatesciences.2014.10.008.
- C. Cohen-Addad, Etude du compose Te (O H)6 par diffraction des neutrons, Bull. Soc. Franc. Mineral. Cristall. 94, 172–174 (1971).
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=AB3C2_cP12_224_a_d_b --params=$a$