• Formula : SrMgF4
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 3.937
    b = 14.488
    c = 5.638
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 6.891 eV
    Direct Gap = 6.986 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structures and optical properties of two phases of SrMgF4.,
    Physical chemistry chemical physics : PCCP 17, 500 (2015)

Band structure with spin-orbit coupling