• Formula : NbCrN
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.037
    b = 3.037
    c = 7.391
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.490
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of Z-Phase, Nb Cr N,
    Journal of the Iron and Steel Institute (London) 210, 790 (1972)

Band structure with spin-orbit coupling