Allan, LynetMwabora, Julius M.Mulwa, Winfred M.Mapasha, Refilwe EdwinMusembi, Robinson J.2026-04-222026-04-222025-12Allan, L. Mwabora, J.M., Mulwa, W.M. et al. 2025, 'First‑principles investigation of structural, mechanical, electronic, and thermal properties of half‑Heusler ZrPtSn', MRS Advances, vol. 10, pp. 2453-2460. https://doi.org/10.1557/s43580-025-01314-8.2059-8521 (online)10.1557/s43580-025-01314-8http://hdl.handle.net/2263/109705DATA AVAILABILITY : All data generated or analyzed during this study are available upon request of the corresponding author.This study explores the structural, mechanical, electronic, lattice dynamical, and thermal properties of the half-Heusler ZrPtSn using first-principles density functional theory. The goal is to assess its suitability for electronic and thermoelectric applications. Structural optimization confirmed stability under ambient conditions. Mechanical properties, including bulk, shear, and Young’s moduli, were evaluated for stiffness and ductility. Electronic structure analysis determined its semiconducting nature, with band gaps of 1.10 eV (without SOC) and 0.95 eV (with SOC). Phonon dispersion was analyzed to assess dynamical stability. ZrPtSn was dynamically stable, with no imaginary phonon modes. Its band gap suggests potential for optoelectronic applications. These findings provide a comprehensive understanding of ZrPtSn’s properties, supporting its potential use in electronic and thermoelectric devices and paving the way for further experimental and theoretical studies.en© The Author(s) 2025. This article is licensed under a Creative Commons Attribution 4.0 International License.Half-Heusler ZrPtSnSuitabilityElectronic and thermoelectric applicationsPhonon dispersionArticle