• Formula : Sr2IN
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.0049
    b = 4.0049
    c = 23.055
    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 = 1.861 eV
    Direct Gap = 1.861 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal growth and redetermination of strontium nitride iodide, Sr~2~NI,
    Acta Crystallographica Section E 63, i177 (2007)

Band structure with spin-orbit coupling