• Formula : TiSiNi
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.1484
    b = 7.0173
    c = 3.6698
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.016 eV
    Metallicity = 0.137
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A ternary alloy with Pb Cl2 - type structure: Ti Ni Si(e),
    Acta Crystallographica (1,1948-23,1967) 18, 900 (1965)

Band structure with spin-orbit coupling