A New Ternary Alloy of Cr2CuAl and its Structures
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Using the new material structure prediction software CALYPSO, the possible structures of Cr2CuAl were studied; they are P4mm, Pmmm, Immm, P4mmm, I4/mmm, and F-43m crystal structures, all parameters of which were obtained. The F-43M structure, also called Hg2CuTi-type structure, is a high-ordered structure; with this structure, Cr2CuAl is a ferrimagnet with a magnetic moment of 0.45 μ B. The F-43M structure is a cubic structure, and the others are all tetragonal structures. Are there phase transitions between the structures as to that in Mn2NiGa? That is an interesting problem to investigate. There has been effort to synthesize Cr2CuAl, but because Al4Cu9 and AlCrCu2 have lower formation enthalpy, Cr2CuAl is difficult to synthesize.
KeywordsStructure prediction Formation enthalpy Crystal structure Density of states Magnetic moment
The authors acknowledge the support by the Science and Technology Project of Hebei Province and the project number is 15211034. This research was also supported by the National Natural Science Foundation of China (Grant no. 51404085) and the Key Technology R&D Program of Tianjin City (Grant no. 15ZCZDSF00030).
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