• Formula : Sr2NCl
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.8886
    b = 3.8886
    c = 20.8977
    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 = 1.8349 eV
    Direct Gap = 1.835 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 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