• Formula : Cr(B3H8)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.3898
    b = 5.694
    c = 9.023
    α = 105.192
    β = 93.81
    γ = 111.102
  • Number of atoms per primitive cell = 23
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.033 eV
    Metallicity = 0.041
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A New Class of CVD Precursors to Metal Borides: Cr(B3H8)2 and Related Octahydrotriborate Complexes,
    Journal of the American Chemical Society 126, 12230 (2004)

Band structure with spin-orbit coupling