{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,11]],"date-time":"2026-09-11T05:06:22Z","timestamp":1789103182143,"version":"build-2803163510"},"reference-count":42,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11965005, 11964026"],"award-info":[{"award-number":["11965005, 11964026"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["11965005, 11964026"],"award-info":[{"award-number":["11965005, 11964026"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100017596","name":"Natural Science Basic Research Program of Shaanxi Province","doi-asserted-by":"publisher","award":["2026JC-YBMS-0047, 2025JC-YBMS-027, 2026JC-YBMS-0003"],"award-info":[{"award-number":["2026JC-YBMS-0047, 2025JC-YBMS-027, 2026JC-YBMS-0003"]}],"id":[{"id":"10.13039\/501100017596","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>Re3Zr has recently been proposed in the cubic Pm-3n structure. Its alternative atomic arrangements and thermodynamic position within the Re\u2013Zr system have not been systematically resolved. In this work, CALYPSO particle-swarm structure searches combined with density functional theory identify five Re3Zr polymorphs with Cmcm, Fmmm, Immm, P4\/mmm, and Fm-3m symmetries and compare them consistently with the reported Pm-3n phase. Formation enthalpies, a selected-phase partial convex hull, phonon dispersions, elastic properties, sound velocities, elastic Debye temperatures, electronic structures, and bonding characteristics are evaluated. All five CALYPSO structures lie below Pm-3n in fixed-composition energy, with Cmcm being the lowest. The Cmcm phase has a formation enthalpy of \u22120.257 eV atom\u22121 and lies approximately 0.042 eV atom\u22121 above the selected-phase partial hull, identifying it as a low-lying off-hull metastable candidate at 0 K. AIMD simulations at 300 and 1000 K show no obvious structural reconstruction of the Cmcm framework over the simulated time scales. All six structures exhibit no imaginary phonon frequencies and satisfy the corresponding mechanical-stability criteria. Their elastic responses are strongly structure dependent: P4\/mmm has the largest Chen\u2013Tian hardness estimates and elastic Debye temperature, whereas Fm-3m shows the weakest elastic anisotropy. All six polymorphs are metallic, with Fermi-level states dominated by Re-5d orbitals and predominantly delocalized bonding. These results provide a thermodynamically constrained 0 K reference for future synthesis, phase identification, and finite-temperature or kinetic investigations of hypothetical Re3Zr polymorphs.<\/jats:p>","DOI":"10.3390\/ma19183844","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T15:01:56Z","timestamp":1788966116000},"page":"3844","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Crystal Structure Prediction and 0 K Stability Assessment of Hypothetical Re3Zr Polymorphs: Vibrational, Elastic, and Electronic Properties"],"prefix":"10.3390","volume":"19","author":[{"given":"Mardan","family":"Mamatyusup","sequence":"first","affiliation":[{"name":"School of Physics, Xidian University, Xi\u2019an 710071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2270-4389","authenticated-orcid":false,"given":"Qun","family":"Wei","sequence":"additional","affiliation":[{"name":"School of Physics, Xidian University, Xi\u2019an 710071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhengzhe","family":"Lin","sequence":"additional","affiliation":[{"name":"School of Physics, Xidian University, Xi\u2019an 710071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jing","family":"Luo","sequence":"additional","affiliation":[{"name":"School of Physics, Xidian University, Xi\u2019an 710071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7219-843X","authenticated-orcid":false,"given":"Meiguang","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"key":"ref_1","first-page":"792","article-title":"Influence of tungsten and rhenium concentration on creep properties of a second generation superalloy","volume":"319\u2013321","author":"Mack","year":"2001","journal-title":"Mater. 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