• Formula : Ag2H2IOF
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.7206
    b = 7.8117
    c = 6.3747
    α = 90.0
    β = 93.345
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 88
  • Band gap = 1.2016 eV
    Direct Gap = 1.282 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 32660

Band structure with spin-orbit coupling