• Formula : MgH4(ClO)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.389
    b = 8.55
    c = 3.6488
    α = 90.0
    β = 98.96
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 40
  • Band gap = 5.5706 eV
    Direct Gap = 5.571 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Use of the Inorganic Crystal Structure Database as a problem solving tool,
    Acta Crystallographica Section B 58, 370 (2002)

Band structure with spin-orbit coupling