• Formula : Hg3Se4O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.487
    b = 7.7626
    c = 9.0689
    α = 95.528
    β = 108.55
    γ = 107.759
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 1.9543 eV
    Direct Gap = 2.141 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling