• Formula : Si3N4
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.6374
    b = 7.6374
    c = 2.922
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 64
  • Band gap = 3.8214 eV
    Direct Gap = 4.349 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Modifications structurales du nitrure de silicium en fonction de la temperature,
    Materials Research Bulletin 18, 921 (1983)

Band structure with spin-orbit coupling