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Rev. Materials"],"accepted":{"date-parts":[[2024,9,25]]},"abstract":"\n In this paper we used random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10\u00a0GPa. The high-throughput structural relaxations were accelerated using a machine-learned interatomic potential (MLIP) fit to density-functional theory (DFT) reference data, allowing\n \n \n \u223c<\/a:mo>\n 1.5<\/a:mn>\n <\/a:mrow>\n <\/a:math>\n million structures to be relaxed. At ambient conditions we predict three new Zintl phases,\n \n \n \n Na<\/b:mi>\n 3<\/b:mn>\n <\/b:msub>\n \n Ge<\/b:mi>\n 2<\/b:mn>\n <\/b:msub>\n <\/b:mrow>\n ,<\/b:mo>\n \n \n Na<\/b:mi>\n 2<\/b:mn>\n <\/b:msub>\n Ge<\/b:mi>\n <\/b:mrow>\n <\/b:math>\n , and\n \n \n \n Na<\/c:mi>\n 9<\/c:mn>\n <\/c:msub>\n \n Ge<\/c:mi>\n 4<\/c:mn>\n <\/c:msub>\n <\/c:mrow>\n <\/c:math>\n , to be stable and a number of Ge-rich layered structures to lie in close proximity to the convex hull. The known\n \n \n \n Na<\/d:mi>\n \u03b4<\/d:mi>\n <\/d:msub>\n \n Ge<\/d:mi>\n 34<\/d:mn>\n <\/d:msub>\n <\/d:mrow>\n <\/d:math>\n clathrate and\n \n \n \n Na<\/e:mi>\n 4<\/e:mn>\n <\/e:msub>\n \n Ge<\/e:mi>\n 13<\/e:mn>\n <\/e:msub>\n <\/e:mrow>\n <\/e:math>\n host-guest structures are found to be relatively stabilized at higher temperature by vibrational contributions to the free energy. Overall, the low-energy phases exhibit exceptional structural diversity, with the expected mixture of covalent and ionic bonding confirmed using the electron-localization function (ELF). The local Ge structural motifs present at each composition were determined using smooth overlap of atomic positions (SOAP) descriptors and the Ge-K edge was simulated for representatives of each motif, providing a direct link to experimental x-ray absorption spectroscopy (XAS). Two Ge-rich phases are predicted to be stable at 10 GPa;\n \n \n NaGe<\/f:mi>\n 3<\/f:mn>\n <\/f:msub>\n <\/f:math>\n and\n \n \n NaGe<\/g:mi>\n 2<\/g:mn>\n <\/g:msub>\n <\/g:math>\n have simple kagome and simple hexagonal Ge lattices respectively with Na contained in the pores.\n \n \n NaGe<\/h:mi>\n 3<\/h:mn>\n <\/h:msub>\n <\/h:math>\n is isostructural with the\n \n \n MgB<\/i:mi>\n 3<\/i:mn>\n <\/i:msub>\n <\/i:math>\n and\n \n \n MgSi<\/j:mi>\n 3<\/j:mn>\n <\/j:msub>\n <\/j:math>\n family of kagome superconductors and remains dynamically stable at 0\u00a0GPa. Removing the Na from\n \n \n NaGe<\/k:mi>\n 2<\/k:mn>\n <\/k:msub>\n <\/k:math>\n results in the hexagonal lonsdalite Ge allotrope, which has a direct band gap.\n <\/jats:p>\n \n \n \n \n Published by the American Physical Society<\/jats:copyright-statement>\n 2024<\/jats:copyright-year>\n <\/jats:permissions>\n <\/jats:supplementary-material>\n <\/jats:sec>","DOI":"10.1103\/physrevmaterials.8.105002","type":"journal-article","created":{"date-parts":[[2024,10,18]],"date-time":"2024-10-18T13:00:47Z","timestamp":1729256447000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":5,"title":["Structure prediction of stable sodium germanides at 0 and 10 GPa"],"prefix":"10.1103","volume":"8","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3365-599X","authenticated-orcid":true,"given":"James 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