• Formula : NaIO3
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.75
    b = 6.37
    c = 4.05
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 34
  • Band gap = 0.0 eV
    Direct Gap = 0.018 eV
    Metallicity = 0.496
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Untersuchungen ueber die Kristallstruktur von Sesquioxyden und Verbindungen ABO3 _cod_database_code 1010597,
    Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo 1, 1 (1928)

Band structure with spin-orbit coupling