• Formula : HgN3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.5659
    b = 12.5414
    c = 5.9463
    α = 90.0
    β = 103.239
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 108
  • Band gap = 2.4188 eV
    Direct Gap = 2.423 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 426345

Band structure with spin-orbit coupling