• Formula : Zr5AlSn3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.655
    b = 8.655
    c = 5.871
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 130
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.755
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Chemistry in polar intermetallic compounds. The interstitial chemistry of Zr5 Sn3,
    Chemistry of Materials (1,1989-) 4, 1348 (1992)

Band structure with spin-orbit coupling