• Formula : Ba2LiReN4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.5104
    b = 5.9886
    c = 7.3743
    α = 90.0
    β = 108.535
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 1.9097 eV
    Direct Gap = 1.910 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411453

Band structure with spin-orbit coupling