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Germanium phosphides emerge as promising materials, combining germanium\u2019s high theoretical capacity with phosphorus\u2019s structural versatility and potential for improved cycling stability. We employ first-principles density functional theory calculations to systematically investigate the mechanical, electronic, and thermodynamic properties of three GeP polymorphs (monoclinic, tetragonal, cubic) and rhombohedral\n                    <jats:inline-formula>\n                      <jats:tex-math>$$\\hbox {GeP}_{3}$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    as potential anode materials. Our comprehensive analysis reveals that polymorphism critically influences anode performance through distinct mechanical and electronic characteristics. GeP-cubic exhibits mechanical instability, rendering it unsuitable for practical applications. GeP-tetragonal shows the highest stiffness (bulk modulus 79.4 GPa, Young\u2019s modulus 170.7 GPa) but pronounced brittleness (Pugh\u2019s ratio K\/G = 1.06), potentially limiting cycling durability. GeP-monoclinic offers greater mechanical compliance (bulk modulus 32.1 GPa) but suffers from extreme elastic anisotropy (universal anisotropy index A\n                    <jats:inline-formula>\n                      <jats:tex-math>$$_U$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    = 7.90), which may lead to non-uniform stress distribution and structural degradation during cycling. In contrast,\n                    <jats:inline-formula>\n                      <jats:tex-math>$$\\hbox {GeP}_{3}$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    demonstrates an optimal balance of properties with intermediate mechanical stiffness (bulk modulus 61.0 GPa, Young\u2019s modulus 121.6 GPa), low elastic anisotropy (A\n                    <jats:inline-formula>\n                      <jats:tex-math>$$_U$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    = 0.77). Electronic structure calculations reveal metallic conductivity for GeP-tetragonal, GeP-cubic, and\n                    <jats:inline-formula>\n                      <jats:tex-math>$$\\hbox {GeP}_{3}$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    , ensuring efficient charge transport during battery operation. These findings establish\n                    <jats:inline-formula>\n                      <jats:tex-math>$$\\hbox {GeP}_{3}$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    as the most promising candidate among the studied materials, offering balanced mechanical resilience, thermal robustness, and isotropic properties essential for stable long-term cycling performance in practical battery applications.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-36336-1","type":"journal-article","created":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T08:22:54Z","timestamp":1769156574000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Mechanical stability and thermodynamic properties of GeP and $$\\hbox {GeP}_{3}$$ as battery anode materials from first principles"],"prefix":"10.1038","volume":"16","author":[{"given":"Duc Toan","family":"Truong","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nguyen-Hieu","family":"Hoang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chi M.","family":"Phan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"An-Giang","family":"Nguyen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thuat T.","family":"Trinh","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,1,23]]},"reference":[{"key":"36336_CR1","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1002\/ppsc.201300231","volume":"31","author":"N Nitta","year":"2014","unstructured":"Nitta, N. & Yushin, G. 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