• Formula : BaGa4Se7
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.6252
    b = 6.5114
    c = 14.702
    α = 90.0
    β = 121.24
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 1.5971 eV
    Direct Gap = 1.597 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaGa4Se7: A New Congruent-Melting IR Nonlinear Optical Material,
    Inorganic Chemistry 49, 9212 (2010)

Band structure with spin-orbit coupling