000150699 001__ 150699 000150699 005__ 20251017144641.0 000150699 0247_ $$2doi$$a10.1103/PhysRevMaterials.9.014201 000150699 0248_ $$2sideral$$a142753 000150699 037__ $$aART-2025-142753 000150699 041__ $$aeng 000150699 100__ $$aBosnar, M. 000150699 245__ $$aFamily of dual topological materials XSb4Te4 (X = Ge, Sn, Pb) 000150699 260__ $$c2025 000150699 5203_ $$aUsing density functional theory, we characterize crystal and electronic structures as well as the topology of the Sb4Te4 family of materials ( =Ge, Sn, Pb) that are composed of the Sb2Te4 septuple layers interleaved by Sb bilayers. We first demonstrate that all these compounds are dynamically stable by means of phonon spectra calculations. Then, our electronic structure calculations, performed within the modified Becke-Johnson potential approximation, predict GeSb4Te4 and SnSb4Te4 to be semimetals, while PbSb4Te4 to be an insulator with a narrow gap of about 50 meV. Further, we find all Sb4Te4 to show both the strong ℤ2 topology and the crystalline topology provided by the time-reversal and mirror reflection symmetries, respectively. We demonstrate the stability of this dual topological nature with respect to a considerable −Sb intermixing previously found experimentally. 000150699 536__ $$9info:eu-repo/grantAgreement/ES/AEI/CEX2023-001286-S$$9info:eu-repo/grantAgreement/ES/MICINN/PID2022-138210NB-I00 000150699 540__ $$9info:eu-repo/semantics/closedAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/ 000150699 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion 000150699 700__ $$aVyazovskaya, A.Yu. 000150699 700__ $$aSklyadneva, I.Yu. 000150699 700__ $$aEremeev, S. V. 000150699 700__ $$aKoroteev, Yu. M. 000150699 700__ $$aPetrov, E. K. 000150699 700__ $$aHeid, R. 000150699 700__ $$aGeilhufe, R. M. 000150699 700__ $$aErnst, A. 000150699 700__ $$aChulkov, E. V. 000150699 700__ $$aOtrokov, M. M. 000150699 773__ $$g9 (2025), 014201 [11 pp.]$$pPhys. rev. mater.$$tPHYSICAL REVIEW MATERIALS$$x2475-9953 000150699 8564_ $$s3851683$$uhttps://zaguan.unizar.es/record/150699/files/texto_completo.pdf$$yVersión publicada 000150699 8564_ $$s3200917$$uhttps://zaguan.unizar.es/record/150699/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada 000150699 909CO $$ooai:zaguan.unizar.es:150699$$particulos$$pdriver 000150699 951__ $$a2025-10-17-14:31:59 000150699 980__ $$aARTICLE