Figure 4.

Phase diagram and DFT calculated thermodynamic stability (i.e., the energy above the convex hull) for the generated Mg–Mn–O materials. Ternary phase diagram of the Mg–Mn–O system constructed using the convex hull stable phases taken from the materials project database (green circle), including (a) metastable Mg–Mn–O compositions (red circle) taken from materials project or (b) possible compositions that can be explored by our proposed generative model. The stability of the crystal structure in the form of the energy above the convex hulls is computed using DFT for (c) 11 compositions included in the MP database, and (d) 20 new compositions not in the MP database. Red crosses are the generated materials with composition-conditioned, and blue stars in part c correspond to the materials in the MP database. (There are no metastable (E_hull ≤ 200 meV/atom) structures having Mg₂Mn₂O₅ composition in MP database.) The horizontal dotted red lines represent 80 and 0 meV/atom, respectively.