• Formula : RePbClO4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.68
    b = 9.4389
    c = 4.4656
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 3.0966 eV
    Direct Gap = 3.176 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    PbCl(ReO~4~), a derivative of the matlockite (PbFCl) structure,
    Acta Crystallographica Section E 62, i23 (2006)

Band structure with spin-orbit coupling