• Formula : Pd(SeBr3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.536
    b = 7.238
    c = 8.856
    α = 105.4
    β = 97.86
    γ = 94.5
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 72
  • Band gap = 1.2955 eV
    Direct Gap = 1.324 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 405774

Band structure with spin-orbit coupling