• Formula : BaB2F8
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 12.513
    b = 5.0135
    c = 4.7628
    α = 90.0
    β = 111.854
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 72
  • Band gap = 8.347 eV
    Direct Gap = 8.354 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strontium tetrafluoridoborate and barium tetrafluoridoborate,
    Acta Crystallographica Section C 63, i75 (2007)

Band structure with spin-orbit coupling