• Formula : CrHg(PbO3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.505
    b = 7.201
    c = 7.605
    α = 91.82
    β = 92.17
    γ = 111.33
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 180
  • Band gap = 2.1127 eV
    Direct Gap = 2.113 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dilead mercury chromate(VI), Pb~2~HgCrO~6~,
    Acta Crystallographica Section C 58, i23 (2002)

Band structure with spin-orbit coupling