• Formula : KGa3
  • Space Group : I-4m2 (119)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.278
    b = 6.278
    c = 14.799
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 144
  • Band gap = 0.2203 eV
    Direct Gap = 0.391 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation et structure cristalline du compose intermetallique K Ga3,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie 2 (-1983) 294, 1083 (1982)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes