• Formula : LiPN2
  • Space Group : I-42d (122)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.567
    b = 4.567
    c = 7.14
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 36
  • Band gap = 4.0391 eV
    Direct Gap = 4.776 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 32713

Band structure with spin-orbit coupling