• Formula : Nb2CrSe4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.03
    b = 3.481
    c = 6.28
    α = 90.0
    β = 118.96
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.298
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline et proprietes physiques electriques et magnetiques des phases M0.5 Nb Se2 (M= Ti, V, Cr),
    Journal of Solid State Chemistry 31, 31 (1980)

Band structure with spin-orbit coupling