• Formula : ScAgSn
  • Space Group : P-62m (189)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.082
    b = 7.082
    c = 4.339
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 108
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.237
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Stannide ScAgSn: Determination of the Superstructure via Two-Dimensional 45Sc Solid State NMR,
    Inorganic Chemistry 46, 771 (2007)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes