• Formula : CsHgCl3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.44
    b = 5.44
    c = 5.44
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.397 eV
    Metallicity = 0.385
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isomorfismo, polimorfismo e morfotropia. - I. Composti del tipo A B X~3~,
    Gazzetta Chimica Italiana 58, 472 (1928)

Band structure with spin-orbit coupling