• Formula : NaI(OF)2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.9287
    b = 7.2735
    c = 7.3503
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 4.7043 eV
    Direct Gap = 4.786 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sodium iodine(V) oxyfluoride, NaIO~2~F~2~,
    Acta Crystallographica Section C 64, i47 (2008)

Band structure with spin-orbit coupling