• Formula : PbWO4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.555
    b = 4.976
    c = 5.561
    α = 90.0
    β = 107.63
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 264
  • Band gap = 2.4216 eV
    Direct Gap = 2.447 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Raspite from Broken Hill Locality: Broken Hill NSW, Australia,
    Acta Crystallographica, Section B 33, 162 (1977)

Band structure with spin-orbit coupling