High-temperature superconductivity in quinary clathrate hydrides under pressure

Peiyu Zhang; Hongyi Guan; Hefei Li; Xin Zhong; Russell J. Hemley; Hanyu Liu

doi:10.1103/4hr1-vcvk

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High-temperature superconductivity in quinary clathrate hydrides under pressure

Peiyu Zhang, Hongyi Guan, Hefei Li, Xin Zhong, Russell J. Hemley, Hanyu Liu

DOI 10.1103/4hr1-vcvk · Physical Review B

T1

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Abstract

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, taking the sodalitelike clathrate prototype MH6 (M=Ca, Y, etc.) as an example, we investigate the stability and superconductivity of multicomponent metal hydrides containing four different metal atoms per structure. High-throughput simulations of 1820 ABCDH24 quinary hydrides, with initial symmetry of F4¯3m and varying metal atoms (A, B, C, and D), were conducted. The results identified 119 dynamically stable structures at 300 GPa, with 67 exhibiting superconductivity exceeding 200 K, and 20 having Tc values above 260 K. Notably, (Na,Zr,Mg,Hf)H6 is predicted to approach room temperature Tc at 250 GPa. Both configurational and vibrational entropy are crucial for stabilizing these alloys. (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 the realization of very high-temperature superconductors being stable over a broader range of conditions than binary or ternary systems.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	200	Pressure not reported	unknown
YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	200	Pressure not reported	unknown
YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	200	Pressure not reported	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	Pressure not reported	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	Pressure not reported	unknown
Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	473	250 GPa	unknown
Li2CaH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	330	350 GPa	unknown
Li2CaH17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	370	300 GPa	unknown
Li2NaH17 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	340	300 GPa	unknown
LiNa3H23 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	310	350 GPa	unknown
LaSc2H24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	331	250 GPa	unknown
CeH18 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	330	350 GPa	unknown
ScH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	313	90 GPa	unknown
(Na,Zr,Mg,Hf)H6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	295	250 GPa	unknown