• Formula : Zn2SiH2O5
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.367
    b = 10.73
    c = 5.115
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 3.3232 eV
    Direct Gap = 3.515 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A neutron-diffraction study of hemimorphite,
    Zeitschrift fur Kristallographie 146, 241 (1977)

Band structure with spin-orbit coupling