• Formula : PbClF
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.09
    b = 4.09
    c = 7.21
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 56
  • Band gap = 1.7485 eV
    Direct Gap = 1.842 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal-structure and optical properties of matlockite (PbFCl) Locality: Matlock, Derbyshire, England,
    Mineralogical Magazine 23, 587 (1934)

Band structure with spin-orbit coupling