• Formula : Na4FeO3
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.967
    b = 5.82
    c = 8.224
    α = 90.0
    β = 114.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.154
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Na4 (Fe O3),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 437, 95 (1977)

Band structure with spin-orbit coupling

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