• Formula : Sr2C(NCl)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.6225
    b = 4.2508
    c = 7.2498
    α = 90.0
    β = 97.839
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 4.3237 eV
    Direct Gap = 4.743 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 391257

Band structure with spin-orbit coupling