• Formula : BaSiF6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.189
    b = 7.189
    c = 7.015
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 7.8259 eV
    Direct Gap = 7.826 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structures of barium hexafluorosilicate and cesium hexafluororhenate(V),
    Inorganica Chimica Acta 88, 217 (1984)

Band structure with spin-orbit coupling