• Formula : BaGeF6
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.83
    b = 4.83
    c = 4.83
    α = 98.02
    β = 98.02
    γ = 98.02
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 6.4215 eV
    Direct Gap = 6.422 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures of Complex Fluorides. Barium Fluorosilicate and Barium Fluorogermanate,
    Journal of the American Chemical Society 62, 3126 (1940)

Band structure with spin-orbit coupling