• Formula : Sr2CrN3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7183
    b = 5.9536
    c = 6.659
    α = 72.718
    β = 68.022
    γ = 64.436
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.7771 eV
    Direct Gap = 0.921 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling