CuTi3 ($L6_{0}$) Structure: AB3_tP4_123_a_ce

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Prototype : CuTi3
AFLOW prototype label : AB3_tP4_123_a_ce
Strukturbericht designation : $L6_{0}$
Pearson symbol : tP4
Space group number : 123
Space group symbol : $\mbox{P4/mmm}$
AFLOW prototype command : aflow --proto=AB3_tP4_123_a_ce
--params=
$a$,$c/a$


Other compounds with this structure

  • $\alpha'$-CdAu3

  • This is a tetragonal distortion of the L12 (Cu3Au) 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 L10 (CuAu) structure. Interestingly, (Massalski, 1986) lists no stable or metastable structures with composition CuTi3. (Byström, 1947) do find a phase of CdAu3 which they say has this structure.

Simple Tetragonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \, \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}}\\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =&0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & =&0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(1a\right) & \mbox{Cu} \\ \mathbf{B}_{2} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, a \, \mathbf{\hat{y}}& \left(1c\right) & \mbox{Ti I} \\ \mathbf{B}_{3} & =&\frac12 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{y}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2e\right) & \mbox{Ti II} \\ \mathbf{B}_{4} & =&\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2e\right) & \mbox{Ti II} \\ \end{array} \]

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).

Found in

  • P. Villars, Material Phases Data System ((MPDS), CH–6354 Vitznau, Switzerland, 2014). Accessed through the Springer Materials site.

Geometry files


Prototype Generator

aflow --proto=AB3_tP4_123_a_ce --params=

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