• Formula : Pb7(BrF6)2
  • Space Group : P-6 (174)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.356
    b = 10.356
    c = 4.0224
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 196
  • Band gap = 3.5865 eV
    Direct Gap = 3.621 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrothermal synthesis and structure of the ordered modification of Pb7F12Br2,
    Solid State Sciences 2, 193 (2000)

Band structure with spin-orbit coupling