• Formula : PtCCl2O
  • Space Group : P4_2/m (84)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.183
    b = 11.183
    c = 3.525
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.4271 eV
    Direct Gap = 1.435 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum,
    Acta Crystallographica Section B 60, 287 (2004)

Band structure with spin-orbit coupling