• Formula : Na10SrSn12
  • Space Group : I-43m (217)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 11.2176
    b = 11.2176
    c = 11.2176
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 23
    Total number of electrons per primitive cell = 268
  • Band gap = 0.6938 eV
    Direct Gap = 0.724 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Characterization of the Largest Isolated Clusters of Tin, [Sn12]12-, in (AE)Na10Sn12 (AE = Ca or Sr),
    Inorganic Chemistry 40, 5361 (2001)

Band structure with spin-orbit coupling