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Investigating hydrogen sorption in hydride-forming materials is essential for advancing a wide range of industrial technologies, particularly hydrogen storage. Among such materials, LaNi5 is a well-known candidate due to its ability to form multiple hydride phases. We have employed Density Functional Theory (DFT) calculations implemented in the VASP code to investigate the structural, energetic, and magnetic properties of hydrogen in the LaNi5 structure (space group P63/mmc, No. 194). First, the equilibrium lattice parameters of the pristine LaNi5 structure were determined. Subsequently, several hydrogenated configurations were constructed by introducing hydrogen atoms into additional interstitial sublattices of the host structure, specifically the 2b, 6c (in two different configurations), and 12d sites. In these models, the selected sublattices were assumed to be fully occupied by hydrogen. An additional configuration was also considered in which hydrogen simultaneously occupied all the above-mentioned interstitial sites. Furthermore, the thermodynamic end-member LaSn5H6 was also investigated using first-principles calculations. The results of our calculations can serve as input for thermodynamic modeling of the system within the CALPHAD (CAlculation of PHAse Diagrams) framework. Our results provide insight into the influence of hydrogen incorporation on the structural stability and magnetic properties of LaNi5-based hydrogen storage materials. This work was created as part of the project No. CZ.02.01.01/00/22_008/0004631 Materials and technologies for sustainable development within the Jan Amos Komensky Operational Program financed by the European Union and from the state budget of the Czech Republic. Computational resources were provided by the e-INFRA CZ projects (ID:90254 and LM2018140), supported by the Ministry of Education, Youth and Sports of the Czech Republic. These resources were utilized through IT4Innovations National Supercomputing Center, MetaCentrum, CERIT Scientific Cloud as well as CERIT center.
Keywords: hydrogen storage, first principle calculations, VASP, DFT, H-La-Ni-Sn, hydrogen© This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.