• Formula : BaZrF6
  • Space Group : Cmme (67)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.681
    b = 11.357
    c = 5.511
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 6.4655 eV
    Direct Gap = 6.524 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 36122

Band structure with spin-orbit coupling