{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T12:52:48Z","timestamp":1791809568796,"version":"4.3.4"},"reference-count":38,"publisher":"Wiley","issue":"44","license":[{"start":{"date-parts":[[2018,7,20]],"date-time":"2018-07-20T00:00:00Z","timestamp":1532044800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2018,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Inspired by the emergence of compounds with novel structures and unique properties (i.e., superconductivity and hardness) under high pressure, we systematically explored a binary Mg\u2212P system under pressure, combining first\u2010principles calculations with structure prediction. Several stoichiometries (Mg<jats:sub>3<\/jats:sub>P, Mg<jats:sub>2<\/jats:sub>P, MgP, MgP<jats:sub>2<\/jats:sub>, and MgP<jats:sub>3<\/jats:sub>) were predicted to be stable under pressure. Especially, the P\u2212P bonding patterns are different in the P\u2010rich compounds and the Mg\u2010rich compounds: in the former, the P\u2212P bonding patterns form P<jats:sub>2<\/jats:sub>, P<jats:sub>3<\/jats:sub>, quadrilateral units, P\u2212P\u22c5\u22c5\u22c5P chains or disordered \u201cgraphene\u2010like\u201d sublattice, while in the latter, the P\u2212P bonding patterns eventually evolve isolated P ions. The analysis of integrated\u2010crystal orbital Hamilton populations reveals that the P\u2212P interactions are mainly responsible for the structural stability. The P\u2010rich compounds with stoichiometries of MgP, MgP<jats:sub>2<\/jats:sub> and MgP<jats:sub>3<\/jats:sub> exhibit superconductive behaviors, and these phases show <jats:italic>T<\/jats:italic><jats:sub>c<\/jats:sub> in the range of 4.3\u201320\u2005K. Our study provides useful information for understanding the Mg\u2010P binary compounds at high pressure.<\/jats:p>","DOI":"10.1002\/chem.201801749","type":"journal-article","created":{"date-parts":[[2018,6,1]],"date-time":"2018-06-01T03:56:21Z","timestamp":1527825381000},"page":"11402-11406","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["The Structure and Properties of Magnesium\u2010Phosphorus Compounds Under Pressure"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2435-5765","authenticated-orcid":false,"given":"Yunxian","family":"Liu","sequence":"first","affiliation":[{"name":"College of Physics and Engineering Qufu Normal University  Qufu 273165 P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chao","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Physics and Engineering Qufu Normal University  Qufu 273165 P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pin","family":"Lv","sequence":"additional","affiliation":[{"name":"College of Physics and Engineering Qufu Normal University  Qufu 273165 P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hairui","family":"Sun","sequence":"additional","affiliation":[{"name":"College of Physics and Engineering Qufu Normal University  Qufu 273165 P.R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Defang","family":"Duan","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Superhard Materials, College of Physics Jilin University  Changchun 130012 P.R. 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