• Formula : HIO3
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.5448
    b = 5.8829
    c = 7.7434
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 3.1754 eV
    Direct Gap = 3.229 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A neutron powder diffraction study of HIO~3~ and DIO~3~,
    Acta Crystallographica Section C 48, 1571 (1992)

Band structure with spin-orbit coupling