• Formula : Mg(HO)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.0467
    b = 3.0467
    c = 4.3554
    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 = 5.6084 eV
    Direct Gap = 5.608 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Static compression and H disorder in brucite, Mg(OH)2, to 11 GPa: a powder neutron diffraction study Sample: at P = 10.9 GPa,
    Physics and Chemistry of Minerals 22, 200 (1995)

Band structure with spin-orbit coupling