• Formula : SrSiN2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.98139
    b = 7.32121
    c = 5.50425
    α = 90.0
    β = 113.518
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 2.9169 eV
    Direct Gap = 3.060 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: Ba Si N2, Sr Si N2, and Ca Si N2,
    Inorganic Chemistry 43, 3998 (2004)

Band structure with spin-orbit coupling