• Formula : Pb7(ClF6)2
  • Space Group : P-6 (174)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.2743
    b = 10.2743
    c = 3.9875
    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 = 3.7981 eV
    Direct Gap = 3.847 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray studies on (Pb F2)6 Pb X2 (X= Cl, Br) and Pb F I,
    Chemica Scripta 10, 206 (1976)

Band structure with spin-orbit coupling