Herein, recent advancements in battery materials’ research post‐Li‐ion era, from both the perspective of experimental investigations and theoretical analysis, are focused on. A plethora of materials family, which has been proven to be impactful for Al‐, K‐, and Zn‐ion batteries, leverages the advanced synthesis and characterization along with the first‐principles electronic structure calculations. However, the adequate amalgamation between experimental findings and theoretical study of materials’ properties needs to be well addressed. This paves the way to the present article, where the recent progress in Al, K, and Zn battery materials, with a common string of connections between experiment and theory, is critically reviewed. The advanced characteristics relevant to Al‐, Zn‐, and K‐ion battery technology, along with theoretical tools like molecular dynamics simulation, transition pathway, and voltage profiles, are discussed. It also sheds light on the treatment of solid−liquid interfaces and how one can achieve an optimum electrochemical performance for the next‐generation battery advancement. An extensive status quo of the Al‐, Zn‐, and K‐ion battery research would certainly be instrumental for the energy‐storage community, where one can perceive broader viewpoints in battery technology from fundamental understanding.