• Formula : TaCr2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.925
    b = 4.925
    c = 8.062
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.659
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of Ta Cr2 and Cb Cr2,
    Transactions of the American Institute of Mining, Metallurgical and Petroleum Engineers 194, 72 (1952)

Band structure with spin-orbit coupling