• Formula : Be(HO)2
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.5328
    b = 4.6252
    c = 7.0379
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 72
  • Band gap = 5.5045 eV
    Direct Gap = 5.505 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: combined X-ray and Neutron diffraction,
    Zeitschrift fur Anorganische und Allgemeine Chemie 624, 1130 (1998)

Band structure with spin-orbit coupling