• Formula : IO2F
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.442
    b = 5.667
    c = 7.69
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 2.7801 eV
    Direct Gap = 2.903 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure of IO2F,
    Inorganic Chemistry 40, 6493 (2001)

Band structure with spin-orbit coupling