• Formula : KClO3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.74
    b = 5.64
    c = 13.8
    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 = 3.1985 eV
    Direct Gap = 3.200 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of high-temperature potassium chlorate,
    Acta Crystallographica (1,1948-23,1967) 10, 281 (1957)

Band structure with spin-orbit coupling