• Formula : BaClF
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.4158
    b = 4.4158
    c = 7.248
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 5.4116 eV
    Direct Gap = 5.412 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    An X-ray diffraction study of anharmonic thermal vibrations in the ionic conductor, barium chloride fluoride Ba Cl F,
    Solid State Ionics 14, 17 (1984)

Band structure with spin-orbit coupling