• Formula : Ca6Cu2Sn7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.257
    b = 4.564
    c = 12.376
    α = 90.0
    β = 93.979
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.739
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca6Cu2Sn7: Novel 3D Open Framework with Unusual Sn4 Tetramers,
    Inorganic Chemistry 44, 9242 (2005)

Band structure with spin-orbit coupling