• Formula : NaH2(SO2)2
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 14.4726
    b = 6.3716
    c = 5.4402
    α = 90.0
    β = 105.53
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 94
  • Band gap = 3.5971 eV
    Direct Gap = 3.598 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 40833

Band structure with spin-orbit coupling