• Formula : H7O4
  • Space Group : Ibam (72)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 10.2
    b = 5.87
    c = 7.17
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.810
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Ice III _cod_database_code 1011024,
    Journal of Chemical Physics 4, 253 (1936)

Band structure with spin-orbit coupling