• Formula : Mg3Si2(H2O3)3
  • Space Group : P31m (157)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.3267
    b = 5.3267
    c = 7.2539
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 98
  • Band gap = 1.899 eV
    Direct Gap = 2.582 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen positions and thermal expansion in lizardite-1T from Elba: A low-temperature study using Rietveld refinement of neutron diffraction data T = 8 K,
    American Mineralogist 81, 1111 (1996)

Band structure with spin-orbit coupling