• Formula : Li4Ca3(SiN3)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.7873
    b = 9.7045
    c = 5.9771
    α = 90.0
    β = 90.45
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 80
  • Band gap = 2.3217 eV
    Direct Gap = 2.395 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 420675

Band structure with spin-orbit coupling