• Formula : Sr2IN
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.0103
    b = 4.0103
    c = 23.1138
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.437
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and structure of the ternary and quaternary strontium nitride halides, Sr2 N (X, X') (X, X' = Cl, Br, I),
    Journal of Solid State Chemistry 179, 130 (2006)

Band structure with spin-orbit coupling