• Formula : CuN3
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.653
    b = 8.653
    c = 5.594
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 1.8276 eV
    Direct Gap = 1.869 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des einwertigen Kupferazids, CuN~3~,
    Acta Crystallographica 1, 115 (1948)

Band structure with spin-orbit coupling