• Formula : KIO3
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.71
    b = 7.701
    c = 7.698
    α = 109.06
    β = 109.27
    γ = 109.29
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 2.8982 eV
    Direct Gap = 2.899 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    About the crystal structure of the triclinic modification of potassium iodate,
    Doklady Akademii Nauk SSSR 239, 590 (1978)

Band structure with spin-orbit coupling