• Formula : NaIO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.75
    b = 6.3953
    c = 8.128
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 3.7298 eV
    Direct Gap = 3.969 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Na I O3 at 293K,
    Journal of Solid State Chemistry 77, 112 (1988)

Band structure with spin-orbit coupling