Generic rules for achieving room-temperature superconductivity in ternary hydrides with clathrate structures

The discovery of superconductors with higher superconducting transition temperatures (Tc's) at ambient phys-ical conditions is a perpetual drive in fundamental studies and for practical applications. Here we conceptualize two generic rules for achieving this goal surrounding metal hydride superconductors. Rule 1: the metal skeletons should be composed of elements with an effective valency of 3 for efficient electron donation to hydrogen. Rule 2: the fractional occupancy of the metal ions should be -0.4 for maximal chemical squeezing on hydrogen. Guided by these rules, and based on first-principles approaches, we predict a collection of new hydride superconductors, including the representative examples of CaHfH12, with Tc of -360 K at 300 GPa, and CaZrH12, with Tc of -290 K at 200 GPa. These findings are expected to be instrumental in predictive discoveries of new high-Tc hydride superconductors at lower pressures.