• Formula : H2O
  • 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 = 24
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.187
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

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

Band structure with spin-orbit coupling