• Formula : Pd(SCl3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.367
    b = 6.874
    c = 8.229
    α = 104.2
    β = 98.1
    γ = 94.5
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 1.4965 eV
    Direct Gap = 1.500 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39434

Band structure with spin-orbit coupling