High-pressure phase stability and superconductivity in La-Zr-H hydrides
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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866914387588022272 |
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| author | shahid, Ijaz Grebeniuk, Maxim A. Zhao, Jinbin Bao, Ergen Yu, Tianye Liu, Xiangyang Zhang, Yi-Chi Oganov, Artem R. Sun, Yan Liu, Peitao Chen, Xing-Qiu |
| author_facet | shahid, Ijaz Grebeniuk, Maxim A. Zhao, Jinbin Bao, Ergen Yu, Tianye Liu, Xiangyang Zhang, Yi-Chi Oganov, Artem R. Sun, Yan Liu, Peitao Chen, Xing-Qiu |
| contents | Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles calculations, we comprehensively investigate the La-Zr-H ternary system in the 150-300 GPa pressure range. Zero-point energy-corrected convex hull analysis identifies multiple stable superconducting phases, including R3m-Zr2H17 at 300 GPa and P6/mmm-LaZr2H24 at 200 GPa, both of which are thermodynamically and dynamically stable and exhibit strong electron-phonon coupling. Solution of the Eliashberg equations predicts high superconducting transition temperatures of Tc = 209 K for R3m-Zr2H17 at 300 GPa and Tc = 202 K for P6/mmm-LaZr2H24 at 200 GPa. In addition to these stable phases, we identify a high-symmetry metastable compound, P6m2-LaZrH18, which lies just 0.027 eV/atom above the convex hull yet remains dynamically stable and exhibits a high predicted Tc of 206 K at 300 GPa. We find that, across all phases, the elevated Tc correlates with the high-symmetry structure with dense hydrogen cages, favorable electron counts per hydrogen, and a large hydrogen-derived density of states at the Fermi level. Finally, a random- forest machine learning model, trained on diverse hydrides superconductivity data, reproduces these structure-property trends across predicted structures, enabling to identify potential hydrides with high predicted Tc for targeted follow-up calculations and future high-pressure experiments. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_11590 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | High-pressure phase stability and superconductivity in La-Zr-H hydrides shahid, Ijaz Grebeniuk, Maxim A. Zhao, Jinbin Bao, Ergen Yu, Tianye Liu, Xiangyang Zhang, Yi-Chi Oganov, Artem R. Sun, Yan Liu, Peitao Chen, Xing-Qiu Materials Science Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles calculations, we comprehensively investigate the La-Zr-H ternary system in the 150-300 GPa pressure range. Zero-point energy-corrected convex hull analysis identifies multiple stable superconducting phases, including R3m-Zr2H17 at 300 GPa and P6/mmm-LaZr2H24 at 200 GPa, both of which are thermodynamically and dynamically stable and exhibit strong electron-phonon coupling. Solution of the Eliashberg equations predicts high superconducting transition temperatures of Tc = 209 K for R3m-Zr2H17 at 300 GPa and Tc = 202 K for P6/mmm-LaZr2H24 at 200 GPa. In addition to these stable phases, we identify a high-symmetry metastable compound, P6m2-LaZrH18, which lies just 0.027 eV/atom above the convex hull yet remains dynamically stable and exhibits a high predicted Tc of 206 K at 300 GPa. We find that, across all phases, the elevated Tc correlates with the high-symmetry structure with dense hydrogen cages, favorable electron counts per hydrogen, and a large hydrogen-derived density of states at the Fermi level. Finally, a random- forest machine learning model, trained on diverse hydrides superconductivity data, reproduces these structure-property trends across predicted structures, enabling to identify potential hydrides with high predicted Tc for targeted follow-up calculations and future high-pressure experiments. |
| title | High-pressure phase stability and superconductivity in La-Zr-H hydrides |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.11590 |