• Formula : Ru(CO)4
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.147
    b = 7.06
    c = 5.72
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 112
  • Band gap = 2.2438 eV
    Direct Gap = 2.285 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 72577

Band structure with spin-orbit coupling