• Formula : NaClO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.78
    b = 5.17
    c = 6.88
    α = 90.0
    β = 110.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 4.8842 eV
    Direct Gap = 4.976 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude Structurale d'une Phase haute Temperature instable du Chlorate de Sodium,
    Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977) 96, 18 (1973)

Band structure with spin-orbit coupling