• Formula : Ba4I6O
  • Space Group : P6_3mc (186)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 10.838
    b = 10.838
    c = 8.41
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 3.6527 eV
    Direct Gap = 3.754 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Barium oxide iodide,
    Acta Crystallographica Section E 57, i41 (2001)

Band structure with spin-orbit coupling