• 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 = 1.2829 eV
    Direct Gap = 1.388 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Oxocuprate(I). Na Cu O und Rb Cu O,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 367, 275 (1969)

Band structure with spin-orbit coupling