• Formula : Mg3Si2H4O9
  • Space Group : P31m (157)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.338
    b = 5.338
    c = 7.257
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 4.6081 eV
    Direct Gap = 4.611 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of lizardite-1T from Elba, Italy Sample: MFN3-6 Note: U(1,2) for Si, O2 and O4 have been changed to match symmetry constraints.,
    American Mineralogist 79, 1194 (1994)

Band structure with spin-orbit coupling