• Formula : Cu3Se2
  • Space Group : P-42_1m (113)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.406
    b = 6.406
    c = 4.279
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 90
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.903
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of umangite, Cu3 Se2,
    Science 153, 345 (1966)

Band structure with spin-orbit coupling