• Formula : HgO2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.4702
    b = 5.4592
    c = 3.5192
    α = 90.0
    β = 108.45
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 0.8821 eV
    Direct Gap = 1.430 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 655816

Band structure with spin-orbit coupling