• Formula : NaCuO2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.3512
    b = 2.7474
    c = 6.1027
    α = 90.0
    β = 120.767
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 0.5401 eV
    Direct Gap = 0.941 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of Na Cu O2 and K Cu O2 by neutron diffraction,
    Journal of Solid State Chemistry 83, 1 (1989)

Band structure with spin-orbit coupling