γ-CuTi ($B11$) Structure: AB_tP4_129_c_c-001
| Prototype | CuTi |
| AFLOW prototype label | AB_tP4_129_c_c-001 |
| Strukturbericht designation | $B11$ |
| ICSD | 629389 |
| CCDC | 1753366 |
| Pearson symbol | tP4 |
| Space group number | 129 |
| Space group symbol | $P4/nmm$ |
| AFLOW prototype command |
aflow --proto=AB_tP4_129_c_c-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}$ |
Other compounds with this structure
AgZr, AlRe, AuCu, AuHf, AuMn, AuTi, HgPd, PdTa, SZr, TlF-I (high-temperature)
- When $c=2a$, $z_{1}=1/8$, and $z_{2}=5/8$, the atoms are on the sites of a body-centered cubic lattice. If, on the other hand, $c=2\sqrt{2a}$, with the same $z_{i}$, the atoms are on the site of a face-centered cubic lattice. This is the phase that (Lu, 1991) refer to as
Z2
.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (2c) | Cu I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Ti I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (2c) | Ti I |
References
- V. N. Eremenko, Y. I. Buyanov, and S. B. Prima, Phase diagram of the system titanium-copper, Soviet Powder Metallurgy and Metal Ceramics 5, 494–502 (1966), doi:10.1007/BF00775543.
- Z. W. Lu, S.-H. Wei, and A. Zunger, Long-Range Order in Binary Late-Transition-Metal Alloys, Phys. Rev. Lett. 66, 1753–1756 (1991), doi:10.1103/PhysRevLett.66.1753.
Found in
- P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.
First cited in
- 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)
Geometry files
Prototype Generator
aflow --proto=AB_tP4_129_c_c --params=$a,c/a,z_{1},z_{2}$