• Formula : H6Pd(NO)4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.003
    b = 5.419
    c = 6.317
    α = 91.34
    β = 111.89
    γ = 100.38
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 68
  • Band gap = 2.4183 eV
    Direct Gap = 2.602 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 420291

Band structure with spin-orbit coupling