• Formula : Zr3Sn
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.63
    b = 5.63
    c = 5.63
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 52
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.932
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strukturuntersuchungen in einigen T(4-5)-B(4-5) Systemen,
    Zeitschrift fuer Metallkunde 56, 813 (1965)

Band structure with spin-orbit coupling