• Formula : BaSi6N8O
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.105
    b = 9.678
    c = 4.837
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 80
  • Band gap = 4.3246 eV
    Direct Gap = 4.411 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 415272

Band structure with spin-orbit coupling