• Formula : BaCa(GaO2)4
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.2535
    b = 9.2084
    c = 5.161
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 3.2657 eV
    Direct Gap = 3.266 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A powder diffraction study of BaCaGa~4~O~8~,
    Acta Crystallographica Section C 55, 14 (1999)

Band structure with spin-orbit coupling