• Formula : Zn(HO)2
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.905
    b = 5.143
    c = 8.473
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 3.5812 eV
    Direct Gap = 3.581 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristallstrukturen und Wasserstoffbruckenbindungen bei beta-Be(OH)2 und epsilon-Zn(OH)2 Note: X-ray single-crystal,
    Zeitschrift fur Anorganische und Allgemeine Chemie 624, 1130 (1998)

Band structure with spin-orbit coupling