• Formula : Ti2Pd
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.09
    b = 3.09
    c = 10.054
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.664
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A family of intermetallic phases having the Si2 Mo-type structure,
    Transactions of the Metallurgical Society of Aime 224, 195 (1962)

Band structure with spin-orbit coupling