• Formula : Fe(CO)5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.71
    b = 6.8
    c = 9.28
    α = 90.0
    β = 107.6
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 116
  • Band gap = 3.6826 eV
    Direct Gap = 3.720 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of iron pentacarbonyl: Space group and refinement of the structure,
    Acta Crystallographica (1,1948-23,1967) 17, 663 (1964)

Band structure with spin-orbit coupling