• Formula : PbWO4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.45565
    b = 5.45565
    c = 11.9923
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 132
  • Band gap = 3.1278 eV
    Direct Gap = 3.239 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of lead tungstate at 1.4 and 300 K Sample: Bottom, T = 1.4 K Locality: synthetic Note: Scheelite structure,
    Journal of Alloys and Compounds 325, 91 (2001)

Band structure with spin-orbit coupling