Prediction of Room‐Temperature Superconductivity in Quasi‐Atomic H₂‐Type Hydrides at High Pressure

Achieving superconductivity at room temperature (RT) is a holy grail in physics. Recent discoveries on high‐T_c superconductivity in binary hydrides H₃S and LaH₁₀ at high pressure have directed the search for RT superconductors to compress hydrides with conventional electron–phonon mechanisms. Here, an exceptional family of superhydrides is predicated under high pressures, MH₁₂ (M = Mg, Sc, Zr, Hf, Lu), all exhibiting RT superconductivity with calculated T_cs ranging from 313 to 398 K. In contrast to H₃S and LaH₁₀, the hydrogen sublattice in MH₁₂ is arranged as quasi‐atomic H₂ units. This unique configuration is closely associated with high T_c, attributed to the high electronic density of states derived from H₂ antibonding states at the Fermi level and the strong electron–phonon coupling related to the bending vibration of H₂ and H‐M‐H. Notably, MgH₁₂ and ScH₁₂ remain dynamically stable even at pressure below 100 GPa. The findings offer crucial insights into achieving RT superconductivity and pave the way for innovative directions in experimental research.