• Formula : Cu3N
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.807
    b = 3.807
    c = 3.807
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.675 eV
    Metallicity = 0.090
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Kristallstrukturen von Cu~3~ N, Ga N und In N,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 239, 282 (1938)

Band structure with spin-orbit coupling