• Formula : Ba2Cd2Sb3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 18.072
    b = 4.8238
    c = 13.403
    α = 90.0
    β = 126.747
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.063
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, crystallographic and theoretical studies of the new Zintl phases Ba2Cd2Pn3 (Pn = As, Sb), and the solid solutions (Ba(1-x)Sr(x))2Cd2Sb3 and Ba2Cd2(Sb(1-x)As(x))3.,
    Dalton transactions (Cambridge, England : 2003) 39, 1063 (2010)

Band structure with spin-orbit coupling