• Formula : NaCuO
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.87
    b = 8.87
    c = 4.67
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 1.2831 eV
    Direct Gap = 1.388 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 15099

Band structure with spin-orbit coupling