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The search for high-temperature superconductivity among pressure-stabilized hydrides has received great interest since theory-directed clathrate hydrides, such as CaH6, YH6, YH9, and LaH10, were synthesized and shown to exhibit a superconducting critical temperature (Tc) above 200 K. However, further tuning the superconductivity and stability of these prominent hydrides to enhance their applicability remains a significant challenge. Here, we take the sodalite-like clathrate prototype MH6 (M = Ca, Y, etc.) as an example to investigate the stability and superconductivity of multicomponent metal hydrides containing four different metal atoms for each structure. High-throughput simulations of 1820 ABCDH24 quinary hydrides with initial symmetry of F4" 3m, where A, B, C, and D represent different metal atoms were performed. The calculations reveal 119 structures that are dynamically stable at 300 GPa and 67 structures exhibit superconductivity exceeding 200 K, and 20 are found to have Tcs above 260 K. Notable among these quinary alloy hydrides, (Na,Zr,Mg,Hf)H6 is predicted to have a Tc approaching room temperature at 250 GPa. Both configurational and vibrational entropy play important roles in stabilizing these alloy structures. (Na,Y,Zr,Hf)H6, (Mg,Zr,Sc,Y)H6, and (Mg,Hf,Ca,Zr)H6 were computed to be thermodynamically stable, making them promising candidates for experimental synthesis. These quinary superconducting hydrides may facilitate realization of very high-temperature superconductors that are stable over a broader range of conditions than those found for binary or ternary systems. 

The recent theory-driven discovery of a class of clathrate hydrides (e.g., CaH₆, YH₆, YH₉, and LaH₁₀) with superconducting critical temperatures (T_c) well above 200 K has opened the prospects for “hot” superconductivity above room temperature under pressure. Recent efforts focus on the search for superconductors among ternary hydrides that accommodate more diverse material types and configurations compared to binary hydrides. Through extensive computational searches, we report the prediction of a unique class of thermodynamically stable clathrate hydrides structures consisting of two previously unreported H₂₄and H₃₀hydrogen clathrate cages at megabar pressures. Among these phases, LaSc₂H₂₄shows potential hot superconductivity at the thermodynamically stable pressure range of 167 to 300 GPa, with calculatedT_cs up to 331 K at 250 GPa and 316 K at 167 GPa when the important effects of anharmonicity are included. The very high critical temperatures are attributed to an unusually large hydrogen-derived density of states at the Fermi level arising from the newly reported peculiar H₃₀as well as H₂₄cages in the structure. Our predicted introduction of Sc in the La–H system is expected to facilitate future design and realization of hot superconductors in ternary clathrate superhydrides. 

ABSTRACT Using first-principles calculations and crystal structure search methods, we found that many covalently bonded molecules such as H2, N2, CO2, NH3, H2O and CH4 may react with NaCl, a prototype ionic solid, and form stable compounds under pressure while retaining their molecular structure. These molecules, despite whether they are homonuclear or heteronuclear, polar or non-polar, small or large, do not show strong chemical interactions with surrounding Na and Cl ions. In contrast, the most stable molecule among all examples, N2, is found to transform into cyclo-N5− anions while reacting with NaCl under high pressures. It provides a new route to synthesize pentazolates, which are promising green energy materials with high energy density. Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure. This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets. 

Exploration of photovoltaic materials has received enormous interest for a wide range of both fundamental and applied research. Therefore, in this work, we identify a CsSi compound with a Zintl phase as a promising candidate for photovoltaic material by using a global structure prediction method. Electronic structure calculations indicate that this phase possesses a quasi-direct band gap of 1.45 eV, suggesting that its optical properties could be superior to those of diamond-Si for capturing sunlight from the visible to the ultraviolet range. In addition, a novel silicon allotrope is obtained by removing Cs atoms from this CsSi compound. The superconducting critical temperature ( T c ) of this phase was estimated to be of 9 K in terms of a substantial density of states at the Fermi level. Our findings represent a new promising CsSi material for photovoltaic applications, as well as a potential precursor of a superconducting silicon allotrope.