• Formula : H2O
  • Space Group : C222_1 (20)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.8
    b = 4.5
    c = 5.56
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 32
  • Band gap = 3.802 eV
    Direct Gap = 4.116 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Ice II,
    The Journal of Chemical Physics 4, 60 (1936)

Band structure with spin-orbit coupling