• Formula : CaGa4O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.065
    b = 9.079
    c = 5.6
    α = 90.0
    β = 105.15
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 3.0163 eV
    Direct Gap = 3.016 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Ca Ga4 O7,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 382, 149 (1971)

Band structure with spin-orbit coupling