• Formula : MgCl2
  • Space Group : C2cm (40)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 7.317
    b = 6.006
    c = 6.038
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.250
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 51246

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes