• Formula : Li10BrN3
  • Space Group : P-6m2 (187)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.413
    b = 7.413
    c = 3.8657
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 52
  • Band gap = 1.4385 eV
    Direct Gap = 1.798 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 78819

Band structure with spin-orbit coupling