• Formula : Sc4BCl6
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.741
    b = 12.187
    c = 3.5988
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 178
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.993
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Metal-metal bonded scandium cluster (Sc7 Cl12 Z) and infinite chain (Sc4 Cl6 Z) phases stabilized by interstitial boron or nitrogen (Z),
    Journal of Solid State Chemistry 64, 331 (1986)

Band structure with spin-orbit coupling