• Formula : SnPCl9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.013
    b = 9.607
    c = 7.066
    α = 95.67
    β = 95.81
    γ = 100.62
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 164
  • Band gap = 2.8264 eV
    Direct Gap = 2.826 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 60093

Band structure with spin-orbit coupling