CuTi$_{3}$ ($L6_{0}$) Structure: AB3_tP4_123_a_ce-001
| Prototype | CuTi$_{3}$ |
| AFLOW prototype label | AB3_tP4_123_a_ce-001 |
| Strukturbericht designation | $L6_{0}$ |
| ICSD | 103130 |
| Pearson symbol | tP4 |
| Space group number | 123 |
| Space group symbol | $P4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB3_tP4_123_a_ce-001
--params=$a, \allowbreak c/a$ |
Other compounds with this structure
AgZr$_{3}$, AlPu$_{3}$, BaBi$_{3}$, $\alpha'$CdAu$_{3}$, CuZr$_{3}$, DyIn$_{3}$, GaPu$_{3}$, InPt$_{3}$, MnAu$_{3}$, SrPb$_{3}$, TlPd$_{3}$
- This is a tetragonal distortion of the $L1_{2}$ (Cu$_{3}$Au) structure. When $c = a$ the atoms are at the positions of a face-centered cubic lattice. If we replace the Ti-I atom by Cu, then the system reduces to the $L1_{0}$ (CuAu) structure. Interestingly, (Massalski, 1986) lists no stable or metastable structures with composition CuTi$_{3}$. (Byström, 1947) do find a phase of CdAu$_{3}$ which they say has this structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (1a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}$ | (1c) | Ti I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | Ti II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2e) | Ti II |
References
- N. Karlsson, An X–ray study of the phases in the copper–titanium system, J. Inst. Met. 79, 391–405 (1951).
- T. B. Massalski, H. Okamoto, P. R. Subramanian, and L. Kacprzak, eds., Binary Alloy Phase Diagrams (American Society for Metals, Materials Park, OH, 1990).
- A. Byström and K. E. Almin, X-ray Investigation of Gold-Cadmium Alloys Rich in Gold, Acta Chem. Scand. 1, 76–89 (1947), doi:10.3891/acta.chem.scand.01-0076.
Found in
- P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds (2013). ASM International.
Prototype Generator
aflow --proto=AB3_tP4_123_a_ce --params=$a,c/a$