• Formula : CsGa3
  • Space Group : I-4m2 (119)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.393
    b = 6.393
    c = 15.829
    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 = 0.0 eV
    Direct Gap = 0.104 eV
    Metallicity = 0.100
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the crystal structures of some compounds of gallium with potassium, rubidium and cesium,
    Journal of the Less-Common Metals 108, 163 (1985)

Band structure with spin-orbit coupling

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