• Formula : KClO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.7684
    b = 5.6237
    c = 7.2039
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 6.1057 eV
    Direct Gap = 6.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 Locality: synthetic Note: potassium perchlorate T = 120 K,
    Acta Crystallographica, Section A 60, 494 (2004)

Band structure with spin-orbit coupling