• Formula : NClO4
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.63
    b = 7.63
    c = 7.63
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.207
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenographische Strukturerforschung der kubischen Modifikation der Perchlorate _cod_database_code 1010569,
    Zeitschrift fur Kristallographie 75, 41 (1930)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes