Ternary superconducting hydridesin the La–Mg–H system
Publication type: Journal Article
Publication date: 2024-01-01
scimago Q1
wos Q1
SJR: 2.278
CiteScore: 17.1
Impact factor: 9.7
ISSN: 25425293
General Materials Science
Physics and Astronomy (miscellaneous)
Energy (miscellaneous)
Abstract
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the La–Mg–H ternary system using the evolutionary algorithm USPEX at pressures on the range 150–300 GPa. Several ternary superconducting hydrides were found, including thermodynamically stable P6/mmm-LaMg3H28 with TC = 164 K at 200 GPa, P/2m-LaMgH8, C2/m-La2MgH12 and P2/m-La3MgH16. In addition, novel binary hydrides were predicted to be stable at various pressures, such as Cm–Mg6H11, P1–MgH26, Fmm2-MgH30, P1–MgH38 and R3̄m-LaH13. We also report several novel low-enthalpy metastable phases, both ternary and binary ones. Finally, we demonstrate important methods of exploring very large chemical spaces and show how they can improve crystal structure prediction.
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12
Total citations:
12
Citations from 2024:
12
(100%)
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Shutov G. M. et al. Ternary superconducting hydridesin the La–Mg–H system // Materials Today Physics. 2024. Vol. 40. p. 101300.
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Shutov G. M., Semenok D. V., Kruglov I. A., Oganov A. R. Ternary superconducting hydridesin the La–Mg–H system // Materials Today Physics. 2024. Vol. 40. p. 101300.
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TY - JOUR
DO - 10.1016/j.mtphys.2023.101300
UR - https://doi.org/10.1016/j.mtphys.2023.101300
TI - Ternary superconducting hydridesin the La–Mg–H system
T2 - Materials Today Physics
AU - Shutov, Grigoriy M.
AU - Semenok, Dmitry V.
AU - Kruglov, Ivan A.
AU - Oganov, A. R.
PY - 2024
DA - 2024/01/01
PB - Elsevier
SP - 101300
VL - 40
SN - 2542-5293
ER -
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@article{2024_Shutov,
author = {Grigoriy M. Shutov and Dmitry V. Semenok and Ivan A. Kruglov and A. R. Oganov},
title = {Ternary superconducting hydridesin the La–Mg–H system},
journal = {Materials Today Physics},
year = {2024},
volume = {40},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/j.mtphys.2023.101300},
pages = {101300},
doi = {10.1016/j.mtphys.2023.101300}
}