• Formula : Pb2ClOF
  • Space Group : Cmme (67)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.7293
    b = 5.7293
    c = 12.5602
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 96
  • Band gap = 2.3301 eV
    Direct Gap = 2.444 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A case of mimetic twinning. The crystal structures of Pb2OFX (X=Cl, Br, and I) Locality: synthetic Sample: Pb2OFCl(H), part A of the twin, isostructural with blixite,
    Chemica Scripta 11, 208 (1977)

Band structure with spin-orbit coupling