• Formula : Zr3Ti2Ga3
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.954
    b = 7.954
    c = 5.532
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 150
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.951
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnetic and X-ray diffraction investigations of the (Zr, Ti)5 Ga3, (Hf, Ti)5 Ga3 and (Hf, Nb)5 Ga3 solid solutions,
    Metallofizkika 4, 105 (1982)

Band structure with spin-orbit coupling