• Formula : NaClO3
  • Space Group : P2_13 (198)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.56
    b = 6.56
    c = 6.56
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.122
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Struktur des Natriumchlorats.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 57, 190 (1922)

Band structure with spin-orbit coupling

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