• Formula : Hg2Mo2O7
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.0073
    b = 3.884
    c = 14.257
    α = 90.0
    β = 105.85
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 188
  • Band gap = 2.434 eV
    Direct Gap = 2.643 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 51511

Band structure with spin-orbit coupling