• Formula : KClO3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.647
    b = 5.585
    c = 7.085
    α = 90.0
    β = 109.63
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 1.326 eV
    Direct Gap = 1.347 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Potassium Chlorate,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 71, 501 (1929)

Band structure with spin-orbit coupling