HgPd3
HgPd3 is a thermodynamically stable metallic alloy composed of mercury and palladium that serves as a specialized catalyst material.
About HgPd3
HgPd3 is a metallic intermetallic compound belonging to the platinum-group alloy catalyst family. Its position on the convex hull confirms its thermodynamic stability, ensuring structural integrity under various conditions. The material is characterized by its distinct atomic arrangement, which makes it a subject of significant interest for fundamental studies in catalyst design.
As a metallic conductor, this compound leverages the unique electronic properties of palladium combined with mercury. Its structural robustness, supported by extensive data across multiple databases, highlights its potential utility in specialized catalytic processes where stable, high-performance metallic phases are required.
Key Properties
Cross-validated computational properties for HgPd3, aggregated across 5 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for HgPd3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -4.098 | 13.29 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0221 | -4.076 | 13.29 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0284 | -4.070 | 13.24 |
| Fm-3m (No. 225) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.98 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 13.27 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 13.71 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 12.93 |
| Pm-3m (No. 221) | Cubic | — | — | — | 13.76 |
| Pm-3m (No. 221) | Cubic | — | — | — | 12.90 |
| P21/m (No. 11) | Monoclinic | — | — | — | 11.49 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.90 |
Applications
Where HgPd3 is used.
Frequently Asked Questions
Common questions about HgPd3, answered from cross-validated data.
What is HgPd3?
HgPd3 is a thermodynamically stable metallic alloy composed of mercury and palladium that serves as a specialized catalyst material.
What is HgPd3 used for?
What is the band gap of HgPd3?
Is HgPd3 a metal, semiconductor, or insulator?
Is HgPd3 thermodynamically stable?
What is the crystal structure of HgPd3?
What is the density of HgPd3?
How many polymorphs of HgPd3 are known?
What elements does HgPd3 contain?
Where does the data for HgPd3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys, HgPd3 stands out for its specific stoichiometric stability compared to siblings like BaPd or GeRu. While many members of this class exhibit complex phase behaviors, HgPd3 maintains a well-defined structural profile that distinguishes it from the more varied bonding environments found in compounds like As2Ir or Ga2Ru.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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