Site preference and atomic ordering in the structure of In3Pd5: A theoretical study

• Published in: Journal of solid state chemistry 2020-10, Vol.290, p.121567, Article 121567
• Main Authors: Roy, N., Chakrabarty, A., Koley, B., Saha-Dasgupta, T., Jana, Partha P.
• Format: Article
• Language: English
• Subjects: COHP; Coloring problem; Density functional theory; Electronic structure of intermetallics; Intermetallic compounds
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2020.121567

The site preference pattern and atomic ordering of the binary intermetallic alloy In3Pd5 have been analysed using density functional theory calculations. Following the results of the X-ray and neutron diffraction experiments, the stability and general electronic properties of a number of possible, stable structures are simulated using the Density Functional Theory. Based on free energy calculations and electronic structure analysis, the stability of the compound has been correlated to hetero-atomic interactions of the constituent elements, which is a result of directional s-d/sp-d bonding. Analysis of atomic ordering of In and Pd in In3Pd5 using first-principles calculations. [Display omitted] •The site preference and atomic ordering of the binary intermetallic alloy In3Pd5 have been analysed using first-principles density functional theory calculations.•Total energies of four selected model configurations were calculated and compared.•Density of states and, density of states projected on individual atomic orbital as well as Crystal Orbital Hamilton Population calculations were carried out in order to explore the complete electronic structure and to understand the nature of bonding in this compound.•This is an example of intermetallic compound where both the constituents are purely metallic, but when they form an ordered intermetallic compound, heteroatomic contacts get directional character and plays major role towards stability.•Although the strong In–Pd heteroatomic contacts stabilize the structure having directional components, the fermi-surface is primarily a indium s band with overall bonding character.