The Equation of State (EOS) is highly sought after these days to predict the thermo elastic properties of materials at high and low compression ranges where experimental data is unavailable. In this study, we focus on Lithium‐based materials used as anodes or cathodes in Lithium‐ion batteries. We have used a newly developed EOS formulated empirically to estimate the thermoelastic properties of LiNi0.8Co0.1Mn0.1O2, LiCoO2, and LiFePO4. The results were compared with those obtained using the Vinet–Rydberg and Brennan–Stacey EOSs. Our EOS is the best‐fitted EOS to predict thermo elastic parameters at both high and low compression ranges.