• Formula : BaSiN2
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.6046
    b = 11.3605
    c = 7.5851
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 3.0265 eV
    Direct Gap = 3.093 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 Alkaline Earth Silicon Nitrides: BaSiN2, SrSiN2, and CaSiN2,
    Inorganic Chemistry 43, 3998 (2004)

Band structure with spin-orbit coupling