• Formula : Pb2S(O2F)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.667
    b = 4.4419
    c = 14.242
    α = 90.0
    β = 107.418
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 144
  • Band gap = 3.3582 eV
    Direct Gap = 3.404 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Grandreefite, Pb2F2SO4: Crystal structure and relationship to the lanthanide oxide sulfates, Ln2O2SO4,
    American Mineralogist 76, 278 (1991)

Band structure with spin-orbit coupling