• Formula : NaFeO2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.672
    b = 7.136
    c = 5.377
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.324
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure d'une nouvelle variete de ferrite de sodium (Fe Na O2),
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 239, 429 (1954)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes