• Formula : NClO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.202
    b = 5.815
    c = 7.449
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 0.6394 eV
    Direct Gap = 0.645 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur von Kalium- und Ammoniumperchlorat _cod_database_code 1010612,
    Zeitschrift fur Kristallographie 84, 65 (1932)

Band structure with spin-orbit coupling