Hf$_{10}$Ta$_{3}$S$_{3}$ Structure: A11B3C2_cI64_197_cdf_e_c-001
| Prototype | Hf$_{10}$S$_{3}$Ta$_{3}$ |
| AFLOW prototype label | A11B3C2_cI64_197_cdf_e_c-001 |
| ICSD | 73743 |
| CCDC | 1634504 |
| Pearson symbol | cI64 |
| Space group number | 197 |
| Space group symbol | $I23$ |
| AFLOW prototype command |
aflow --proto=A11B3C2_cI64_197_cdf_e_c-001
--params=$a, \allowbreak x_{1}, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}$ |
Other compounds with this structure
Hf$_{9}$ZrTa$_{3}$S$_{3}$, Hf$_{10}$TeNb$_{2}$S$_{3}$
- The metallic sites are mixed. While both (Marking, 1993) and (Villars, 2016) assign the Hf II, Hf III and Ta sites as we have, (Marking, 1993) assumes that what we call the Hf I site (their M2 site) is approximately 55% hafnium and 45% tantalum, making the nominal composition Hf$_{10.1}$Ta$_{2.9}$S$_{3}$.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $2 x_{1} \, \mathbf{a}_{1}+2 x_{1} \, \mathbf{a}_{2}+2 x_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (8c) | Hf I |
| $\mathbf{B_{2}}$ | = | $- 2 x_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (8c) | Hf I |
| $\mathbf{B_{3}}$ | = | $- 2 x_{1} \, \mathbf{a}_{2}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (8c) | Hf I |
| $\mathbf{B_{4}}$ | = | $- 2 x_{1} \, \mathbf{a}_{1}$ | = | $a x_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (8c) | Hf I |
| $\mathbf{B_{5}}$ | = | $2 x_{2} \, \mathbf{a}_{1}+2 x_{2} \, \mathbf{a}_{2}+2 x_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Ta I |
| $\mathbf{B_{6}}$ | = | $- 2 x_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Ta I |
| $\mathbf{B_{7}}$ | = | $- 2 x_{2} \, \mathbf{a}_{2}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Ta I |
| $\mathbf{B_{8}}$ | = | $- 2 x_{2} \, \mathbf{a}_{1}$ | = | $a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (8c) | Ta I |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (12d) | Hf II |
| $\mathbf{B_{10}}$ | = | $- x_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (12d) | Hf II |
| $\mathbf{B_{11}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{y}}$ | (12d) | Hf II |
| $\mathbf{B_{12}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{y}}$ | (12d) | Hf II |
| $\mathbf{B_{13}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{z}}$ | (12d) | Hf II |
| $\mathbf{B_{14}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{z}}$ | (12d) | Hf II |
| $\mathbf{B_{15}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (12e) | S I |
| $\mathbf{B_{16}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (12e) | S I |
| $\mathbf{B_{17}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12e) | S I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ | (12e) | S I |
| $\mathbf{B_{19}}$ | = | $x_{4} \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{z}}$ | (12e) | S I |
| $\mathbf{B_{20}}$ | = | $- x_{4} \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{z}}$ | (12e) | S I |
| $\mathbf{B_{21}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}+a z_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{22}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}+a z_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{23}}$ | = | $\left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+a y_{5} \,\mathbf{\hat{y}}- a z_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{24}}$ | = | $- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- a y_{5} \,\mathbf{\hat{y}}- a z_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{25}}$ | = | $\left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{3}$ | = | $a z_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}+a y_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{26}}$ | = | $- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{3}$ | = | $a z_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}- a y_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{27}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+\left(y_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{3}$ | = | $- a z_{5} \,\mathbf{\hat{x}}- a x_{5} \,\mathbf{\hat{y}}+a y_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{28}}$ | = | $\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} - z_{5}\right) \, \mathbf{a}_{3}$ | = | $- a z_{5} \,\mathbf{\hat{x}}+a x_{5} \,\mathbf{\hat{y}}- a y_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{29}}$ | = | $\left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}+\left(y_{5} + z_{5}\right) \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}+a z_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{30}}$ | = | $- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}+a z_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{31}}$ | = | $- \left(x_{5} + z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\left(y_{5} - z_{5}\right) \, \mathbf{a}_{3}$ | = | $a y_{5} \,\mathbf{\hat{x}}- a z_{5} \,\mathbf{\hat{y}}- a x_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
| $\mathbf{B_{32}}$ | = | $\left(x_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}- \left(y_{5} + z_{5}\right) \, \mathbf{a}_{3}$ | = | $- a y_{5} \,\mathbf{\hat{x}}- a z_{5} \,\mathbf{\hat{y}}+a x_{5} \,\mathbf{\hat{z}}$ | (24f) | Hf III |
References
- G. A. Marking and H. F. Franzen, Hafnium tantalum sulfide (Hf$_{10}$Ta$_{3}$S$_{3}$), a new structure type related to γ-brass: confirmation of Hume-Rothery and Brewer-Engel electron concentration rules, J. Am. Chem. Soc. 115, 6126–6130 (1993), doi:10.1021/ja00067a030.
Found in
- P. Villars, Hf$_{10}$Ta$_{3}$S$_{3}$ Crystal Structure (2016). PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials.
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A11B3C2_cI64_197_cdf_e_c --params=$a,x_{1},x_{2},x_{3},x_{4},x_{5},y_{5},z_{5}$