• Formula : NaI3O8
  • Space Group : P-4 (81)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 8.082
    b = 8.082
    c = 5.741
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 156
  • Band gap = 3.3231 eV
    Direct Gap = 3.422 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 418336

Band structure with spin-orbit coupling