• Formula : HPbClO
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.865
    b = 4.006
    c = 7.233
    α = 90.0
    β = 117.24
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 56
  • Band gap = 2.6542 eV
    Direct Gap = 2.661 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of paralaurionite and its OD relationships with laurionite,
    Mineralogical Magazine 57, 323 (1993)

Band structure with spin-orbit coupling