• Formula : CrPbO4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.12
    b = 7.43
    c = 6.79
    α = 90.0
    β = 102.42
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 1.8083 eV
    Direct Gap = 1.903 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A three-dimensional refinement of the structure of crocoite, PbCrO4,
    Acta Crystallographica 19, 287 (1965)

Band structure with spin-orbit coupling