Evaluating structural and energetic stability of SAAs. In this study, we investigated 27 SAAs consisting of 3d-5d transition metals dispersed on a Cu(111) surface. Two dopants, lanthanum (La) and technetium (Tc), were excluded from this study since it is hard to obtain a nicely converged geometry with reliable electronic structure for La doped on Cu (La/Cu) SAA, as well as the radioactive nature of Tc for experimental validation and safe handling of Tc doped on Cu (Tc/Cu) SAA. When predicting the structural and energetic stability of a SAA, we considered both aggregation and segregation energy. Aggregation energy quantifies the thermodynamic stability of forming isolated dopants versus forming dopant clusters on the host metal, while segregation energy computes the relative stability of the isolated dopant staying in the surface layer or segregate into the bulk of the host. A dopant-host combination with both positive aggregation and segregation energies maintains an isolated atomic configuration of the dopant, forming a SAA, while preventing the formation of clusters, immersed dopants, or intermetallic phases (vide supra).