• Formula : Ca2MgWO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.4199
    b = 5.5479
    c = 7.7147
    α = 90.0
    β = 90.092
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.4238 eV
    Direct Gap = 3.484 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ca~2~MgWO~6~ from neutron and X-ray powder data,
    Acta Crystallographica, Section C 59, i86 (2003)

Band structure with spin-orbit coupling