• Formula : NClO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.2
    b = 5.82
    c = 7.45
    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 = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.332
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron Diffraction Study of Ammonium Perchlorate _cod_database_code 1008111,
    Acta Crystallographica 15, 1201 (1962)

Band structure with spin-orbit coupling