formation energy

The difference in total energy between a compound and its constituent elements in their respective standard states, typically expressed in electronvolts (eV) per atom or per formula unit. A negative formation energy indicates thermodynamic stability relative to the precursors. Because values may be reported using different normalization bases, datasets are not directly comparable unless the energy basis is explicitly stated.

To ensure consistency across high-throughput datasets, researchers must verify whether predicted cathode formation energies are reported in eV/atom or eV/formula unit before comparing phase stability.