• Formula : Si3N4
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.595
    b = 7.595
    c = 2.9023
    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 = 1.4143 eV
    Direct Gap = 1.914 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neubestimmung der Struktur von beta Si3 N4 aus Einkristalldaten,
    Fortschritte der Mineralogie, Beiheft 55, 38 (1977)

Band structure with spin-orbit coupling