• Formula : NaIO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3222
    b = 5.3222
    c = 11.93
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.493
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A determination of the oxygen parameters for Na I O~4~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 98, 439 (1938)

Band structure with spin-orbit coupling