• Formula : CrPbO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.79861
    b = 5.73422
    c = 7.27402
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 2.2197 eV
    Direct Gap = 2.237 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A high temperature structural phase transition in crocoite (PbCrO4) at 1068 K: crystal structure refinement at 1073 K and thermal expansion tensor determination at 1000 K Sample: the high temperature form at T = 1073 K Locality: Dundas, Tasmania,
    Mineralogical Magazine 64, 291 (2000)

Band structure with spin-orbit coupling