• Formula : Nb5SiSn2
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.541
    b = 10.541
    c = 5.138
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 194
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.532
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Nb5 Sn2 Si,
    Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques 18, 59 (1970)

Band structure with spin-orbit coupling