• Formula : Sr6GaN5
  • Space Group : P6_3/mcm (193)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.6667
    b = 6.6667
    c = 12.9999
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 196
  • Band gap = 0.2726 eV
    Direct Gap = 0.273 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 Sr3GaN3 and Sr6GaN5: Strontium Gallium Nitrides with Isolated Planar [GaN3]6- Anions,
    Inorganic Chemistry 42, 1779 (2003)

Band structure with spin-orbit coupling