• Formula : Ba(BrO3)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.315
    b = 7.902
    c = 8.58
    α = 90.0
    β = 134.17
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 4.4622 eV
    Direct Gap = 4.477 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 66035

Band structure with spin-orbit coupling