• Formula : KClO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.834
    b = 5.65
    c = 7.24
    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 = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.014
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur von Kalium- und Ammoniumperchlorat,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 84, 65 (1932)

Band structure with spin-orbit coupling