Fig. 7: Formation energy of selected TMDs binary alloys.
From: Pettifor maps of complex ternary two-dimensional transition metal sulfides
Formation energies in eV/lattice site computed from DFT calculation (large black-edged symbols) and CE models (small symbols) across the whole concentration of the binary alloys: a (Mo:Nb)S2, b (Mo:Ta)S2, c (Mo:Ti)S2, and d (Ti:Ta)S2. Different shapes and colours refer to different prototypes as reported in the legend. Note that most CE energies lie behind the corresponding DFT one. Solid lines report the convex hull construction, marking the thermodynamic stability at fixed concentration.
