• Formula : ZrGa2
  • Space Group : Cmmm (65)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.894
    b = 3.994
    c = 4.123
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.480
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zum Aufbau einiger T(4)-B(3) homologer und quasihomologer Systeme. I. Die Systeme Ti-Ga, Zr-Ga und Hf-Ga,
    Zeitschrift fuer Metallkunde 53, 474 (1962)

Band structure with spin-orbit coupling