• Formula : Ba2ZnSb2
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 14.133
    b = 7.1919
    c = 6.9597
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0964 eV
    Direct Gap = 0.317 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Isolated \\infty1[ZnPn2]4- Chains in the Zintl Phases Ba2ZnPn2 (Pn = As, Sb, Bi) - Synthesis, Structure, and Bonding,
    Inorganic Chemistry 49, 5173 (2010)

Band structure with spin-orbit coupling