• Formula : Pt(SCl4)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.271
    b = 7.177
    c = 12.368
    α = 90.0
    β = 100.14
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 156
  • Band gap = 1.8649 eV
    Direct Gap = 1.874 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 66012

Band structure with spin-orbit coupling