• Formula : HPbClO
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.6987
    b = 4.0203
    c = 7.111
    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 = 3.0497 eV
    Direct Gap = 3.098 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of laurionite, Pb(OH)Cl,
    Zeitschrift fur Kristallographie 141, 246 (1975)

Band structure with spin-orbit coupling