The Ti-Zn-O includes the binary oxides and various zinc titanates such as Zn2TiO4 and ZnTiO3 with wide-ranging properties. Using the developed workflow, the Ti-Zn-O phase diagram in Figure was constructed by integrating known materials data from the Materials Project with novel structures generated by Chemeleon. The Materials Project lists 18 stable and 108 metastable structures for this system. Through our workflow, we predicted one stable structure, lying below the energy convex hull, and 58 metastable structures from the generated candidates, where the generated structures are listed in Supplementary Figure . A simple yet effective method for exploring new compounds is through atomic substitution into known prototypes. This strategy is apparent in the metastable structures generated especially for Ti-Zn structures, where several can be viewed as atomic substitutions within known metal structures. The only structure identified below the energy convex hull, Ti₃Zn₂, with space group I4/mmm, features alternating layers of Ti and Zn stacked along the c axis. Several other metastable structures were formed by atomic or polyhedral unit substitution. For instance, TiZn₇O₈ (space group Cm) is formed with a Zn site in a tetrahedral coordination geometry that is replaced by Ti. While Ti typically prefers octahedral environments in oxides, it can also adopt a tetrahedral geometry, especially in high-pressure scenarios. In the case of TiZn₆O₈, the structure appears not be formed simply through direct atomic substitution but through a unique three-dimensional arrangement incorporating tetrahedral Ti motifs.