Journal of Superconductivity and Novel Magnetism

, Volume 30, Issue 10, pp 2921–2925 | Cite as

A New Ternary Alloy of Cr2CuAl and its Structures

  • Dongmei Zhang
  • Lei Feng
  • Ce Li
  • Fei Wang
  • Li Dong
  • Lizhong Zhang
  • Yunhua Qu
Original Paper
  • 244 Downloads

Abstract

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 μB. 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.

Keywords

Structure prediction Formation enthalpy Crystal structure Density of states Magnetic moment 

Notes

Acknowledgements

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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Copyright information

© Springer Science+Business Media New York 2017

Authors and Affiliations

  • Dongmei Zhang
    • 1
  • Lei Feng
    • 1
    • 2
  • Ce Li
    • 3
  • Fei Wang
    • 4
  • Li Dong
    • 2
  • Lizhong Zhang
    • 2
  • Yunhua Qu
    • 2
    • 5
  1. 1.Metallurgy and Energy CollegeNorth China University of Science and TechnologyTangshanChina
  2. 2.Qian’an CollegeNorth China University of Science and TechnologyTangshanChina
  3. 3.Hebei College of Industry and TechnologyShijiazhuangChina
  4. 4.Institute of Power Source & Ecomaterials ScienceHebei University of TechnologyTianjinChina
  5. 5.Northeastern UniversityShenyangChina

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