HgPd
HgPd is a thermodynamically stable metallic alloy composed of mercury and palladium, primarily utilized in catalytic research.
About HgPd
HgPd is a distinct intermetallic compound belonging to the platinum-group alloy catalyst family. Characterized by its metallic electronic nature, it exhibits robust thermodynamic stability, sitting firmly on the convex hull of its phase space. This stability makes it a reliable candidate for fundamental studies in materials science and surface chemistry. The compound is supported by a significant body of structural data, reflecting its well-defined atomic arrangement and consistent formation characteristics. Its utility is primarily found in catalytic research where the synergy between mercury and palladium provides unique surface reactivity profiles. By leveraging the specific electronic environment of this alloy, researchers can investigate pathways for chemical transformations that are distinct from those of pure elemental catalysts.
Key Properties
Cross-validated computational properties for HgPd, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of HgPd. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for HgPd, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.143 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -2.911 | 14.41 |
| Pmmm (No. 47) | orthorhombic | 0.00 | 0.0016 | -0.030 | — |
| — | — | 0.00 | 0.0121 | -0.131 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0139 | -0.018 | — |
| P213 (No. 198) | cubic | 0.00 | 0.0725 | -2.839 | 13.52 |
| — | — | 0.00 | 0.0749 | -0.068 | — |
| — | — | 0.00 | 0.0752 | -0.068 | — |
| P213 (No. 198) | cubic | 0.00 | 0.0829 | 0.051 | — |
| — | — | 0.00 | 0.0992 | -0.044 | — |
| — | — | 0.00 | 0.2045 | 0.062 | — |
| — | — | 0.00 | 0.6825 | 0.540 | — |
Applications
Where HgPd is used.
Frequently Asked Questions
Common questions about HgPd, answered from cross-validated data.
What is HgPd?
HgPd is a thermodynamically stable metallic alloy composed of mercury and palladium, primarily utilized in catalytic research.
What is HgPd used for?
What is the band gap of HgPd?
Is HgPd a metal, semiconductor, or insulator?
Is HgPd thermodynamically stable?
What is the crystal structure of HgPd?
What is the density of HgPd?
How many polymorphs of HgPd are known?
What elements does HgPd contain?
Where does the data for HgPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys, HgPd stands out for its specific thermodynamic stability compared to more complex siblings like As2Pt or Ga2Ru. While many members of this class are explored for their varied structural motifs, HgPd maintains a relatively straightforward metallic character that contrasts with the more intricate bonding environments found in compounds like IrSe2 or As2Ir.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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