• Formula : NbCl3O
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.87
    b = 10.87
    c = 3.96
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 2.3999 eV
    Direct Gap = 2.636 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26471

Band structure with spin-orbit coupling