• Formula : CuSe
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.938
    b = 3.938
    c = 17.25
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 102
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.949
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of covellite, CuS and klockmannite, CuSe,
    American Mineralogist 39, 504 (1954)

Band structure with spin-orbit coupling