• Formula : Na4CoO3
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.993
    b = 5.749
    c = 8.13
    α = 90.0
    β = 113.96
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.670
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The preparation and crystal structure of the ternary oxides Na4 Co O3 and Na10 Co4 O9,
    Journal of Chemical Research (Synopsis) 1979, 371 (1979)

Band structure with spin-orbit coupling