• Formula : Ca(HO)4
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.589
    b = 3.589
    c = 4.9111
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.764
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen thermal motion in calcium hydroxide: Ca(OH)~2~,
    Acta Crystallographica Section B 49, 812 (1993)

Band structure with spin-orbit coupling