Feasible route to high-temperature ambient-pressure hydride superconductivity

Abstract

A key challenge in materials discovery is to find high-temperature superconductors. Hydrogen and hydride materials have long been considered promising materials displaying conventional phonon-mediated superconductivity. However, the high pressures required to stabilize these materials have restricted their application. Here, we present results from high-throughput computation, considering a wide range of high-symmetry ternary hydrides from across the periodic table at ambient pressure. This large composition space is then reduced by considering thermodynamic, dynamic, and magnetic stability, before direct estimations of the superconducting critical temperature. This approach has revealed a metastable ambient-pressure hydride superconductor, Mg${}_2$IrH${}_6$, with a predicted critical temperature of 160 K, comparable to the highest temperature superconducting cuprates. We propose a synthesis route via a structurally related insulator, Mg${}_2$IrH${}_7$, which is thermodynamically stable above 15 GPa and discuss the potential challenges in doing so.

30 pages, 30 figures, including SM

References in corpus (13)

• Quantum ESPRESSO toward the exascale
• High-pressure phases of silane
• Superconducting hydrides under pressure
• Towards high-throughput superconductor discovery via machine learning
• The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects
• LaBH${}_8$: the first high-T${}_c$ low-pressure superhydride
• Prediction of Ambient Pressure Conventional Superconductivity above 80K in Thermodynamically Stable Hydride Compounds
• High-throughput discovery of high-temperature conventional superconductors
• In-silico synthesis of lowest-pressure high-$T_{\text{c}}$ ternary superhydrides
• Search for ambient superconductivity in the Lu-N-H system
• Developments and Further Applications of Ephemeral Data Derived Potentials
• Quantum lattice dynamics and their importance in ternary superhydride clathrates
• Machine-learning approach for discovery of conventional superconductors

Cited by in corpus (23)

• Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures
• Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors
• InvDesFlow-AL: active learning-based workflow for inverse design of functional materials
• High-temperature superconductivity in Li${}_2$AuH${}_6$ mediated by strong electron-phonon coupling under ambient pressure
• XtalOpt Version 13: Multi-Objective Evolutionary Search for Novel Functional Materials
• Prediction of high-Tc superconductivity under submegabar pressure in ternary actinium borohydrides
• Hydride Units Filled B--C Clathrate: A New Pathway for High-Temperature Superconductivity at Ambient Pressure
• A-15 type superconducting hydride $L{a}_4{H}_{23}$: Nanograined structure with low strain, strong electron-phonon interaction, and moderate level of nonadiabaticity
• Theoretical Prediction of High-Temperature Superconductivity in SrAuH${}_3$ at Ambient Pressure
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Phonon-mediated superconductivity in transition-metal trioxides XO3 (X = Ru, Re, Os, Ir, Pt) under pressure
• HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
• Stability, electronic disruption, and anisotropic superconductivity of hydrogenated trilayer metal tetraborides (MB${}_4$H; M=Be, Mg, Ca, Al)
• Hydride superconductivity: here to stay, or to lead astray and soon go away?
• Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
• Electronic conductivity in anharmonic crystals: Phonon dephasing in the electron-phonon interaction
• Competing Hydrogenation Pathways to Metastable CaH${}_6$ Revealed by Machine-Learning-Potential Molecular Dynamics
• Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope
• Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Superconducting Hydride Mg2RhH6 Experimentally Achieved at Lower Pressure