• Formula : Sr3Ga3N5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.9358
    b = 7.2383
    c = 8.6853
    α = 108.332
    β = 103.783
    γ = 95.326
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 188
  • Band gap = 1.4918 eV
    Direct Gap = 1.492 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Structure of One-, Two-, and Three-Dimensional Alkaline Earth Metal Gallium Nitrides: Sr3Ga2N4, Ca3Ga2N4, and Sr3Ga3N5,
    Inorganic Chemistry 36, 1143 (1997)

Band structure with spin-orbit coupling