Predicted CdPt3 (New $L1_{3}$) Structure: AB3_oC8_65_a_bf

Picture of Structure; Click for Big Picture
Prototype : CdPt3
AFLOW prototype label : AB3_oC8_65_a_bf
Strukturbericht designation : $L1_{3}$
Pearson symbol : oC8
Space group number : 65
Space group symbol : $\mbox{Cmmm}$
AFLOW prototype command : aflow --proto=AB3_oC8_65_a_bf
--params=
$a$,$b/a$,$c/a$


  • This is not the $L1_{3}$ CuPt structure labeled by (Ewald, 1931) as $L1_{3}$. That structure is now considered obsolete. This structure has not been experimentally confirmed, but it has frequently been predicted as a low energy structure. (Hart, 2009) has a review of these calculations. It was originally given the $L1_{3}$ designation, and has been frequently used in the literature (Mehl, 2017), we will continue to used it despite the possible confusion. Data for this structure comes from the supplemental material of (Hart, 2013).

Base-centered Orthorhombic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B_1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Cd} \\ \mathbf{B}_{2} & =& \frac12 \, \mathbf{a}_{1} + \frac12 \, \mathbf{a}_{2}& =& \frac12 \, a \, \mathbf{\hat{x}}& \left(2b\right) & \mbox{Pt I} \\ \mathbf{B}_{3} & =& \frac12 \, \mathbf{a}_{2} + \frac12 \, \mathbf{a}_{3}& =& \frac14 \, a \, \mathbf{\hat{x}} + \frac14 \, b \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}& \left(4f\right) & \mbox{Pt II} \\ \mathbf{B}_{4} & =& \frac12 \, \mathbf{a}_{1} + \frac12 \, \mathbf{a}_{3}& =& \frac14 \, a \, \mathbf{\hat{x}} + \frac34 \, b \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}}& \left(4f\right) & \mbox{Pt II} \\ \end{array} \]

References

  • G. L. W. Hart, Verifying predictions of the L13 crystal structure in Cd–Pt and Pd–Pt by exhaustive enumeration, Phys. Rev. B 80, 014106 (2009), doi:10.1103/PhysRevB.80.014106.
  • G. L. W. Hart, S. Curtarolo, T. B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum–Group Metals, Using a Computational First–Principles Approach, Phys. Rev. X 3, 041035 (2013), doi:10.1103/PhysRevX.3.041035. Data in supplementary material.
  • P. P. Ewald and C. Hermann, eds., Strukturbericht 1913-1928, (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1931).
  • M. J. Mehl and D. Hicks and C. Toher and O. Levy and R. M. Hanson and G. L. W. Hart and S. Curtarolo, The AFLOW library of crystallographic prototypes: Part 1, Comp. Mater. Sci. 136, S1&ndashS828 (2017), doi:10.1016/j.commatsci.2017.01.017.

Geometry files


Prototype Generator

aflow --proto=AB3_oC8_65_a_bf --params=

Species:

Running:

Output: