• Formula : Ba(Si3N4)2
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.9316
    b = 9.34365
    c = 4.83569
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 74
  • Band gap = 3.1372 eV
    Direct Gap = 3.321 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 417444

Band structure with spin-orbit coupling