• Formula : Mg(HO)2
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.3498
    b = 5.3498
    c = 4.4014
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 72
  • Band gap = 5.0415 eV
    Direct Gap = 5.042 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure proton disorder in brucite Locality: hypothetical structure calculated with DFT Sample: P = 8.4 GPa Note: cell adjusted to match Figure 2,
    American Mineralogist 91, 127 (2006)

Band structure with spin-orbit coupling