Among other construction materials, Autoclaved Aerated Concrete (AAC) offers several advantages to face the pressing need to build more sustainable and energy-efficient buildings. From the building side, the low thermal conductivity of AAC allows the realization of energy-efficient building envelopes, with interesting savings in terms of heating and cooling processes. The equilibrium between structural performances (related to safety issues) and energy efficiency requirements is, however, very delicate since it is strictly related to the search for an “optimum” material density. Within this context, this work discusses the results of wide experimental research, showing the dependency of the most important mechanical properties (compressive strength, elastic modulus, flexural strength and fracture energy) from density, as well as the corresponding variation in thermal conductivity. In order to identify the better compromise solution, a sort of eco-mechanical index is also defined. The big challenge for future researches will be the improvement of this eco-mechanical index by working on pore structure and pore distribution within the material without significantly reducing the density and/or by improving the strength of the skeleton material.