• Formula : Ca(HO)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.5925
    b = 3.5925
    c = 4.905
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 24
  • Band gap = 4.3495 eV
    Direct Gap = 4.350 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A nuclear magnetic resonance determination of the hydrogen positions in Ca(OH)2 T = 25 C,
    American Mineralogist 47, 1231 (1962)

Band structure with spin-orbit coupling