CaHg2Pd
CaHg2Pd is a semiconducting ternary intermetallic compound composed of calcium, mercury, and palladium.
About CaHg2Pd
CaHg2Pd is a specialized intermetallic compound categorized within the platinum-group alloy catalyst class. Characterized by its semiconducting electronic behavior, this material represents a unique intersection of alkaline earth, transition metal, and mercury chemistry. Its existence across multiple structural databases highlights its significance in fundamental materials research.
While it is classified as being above the thermodynamic hull, suggesting potential instability under ambient conditions, it remains a subject of interest for understanding phase formation in complex ternary systems. Its structural diversity provides researchers with valuable insights into the bonding environments of palladium-based alloys.
Key Properties
Cross-validated computational properties for CaHg2Pd, aggregated across 3 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 CaHg2Pd. 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 CaHg2Pd, 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 | 0.0381 | -0.375 | — |
| — | — | 0.00 | 0.0488 | -0.409 | — |
| Immm (No. 71) | orthorhombic | 0.31 | 1.3425 | -1.069 | 0.69 |
Applications
Where CaHg2Pd is used.
Frequently Asked Questions
Common questions about CaHg2Pd, answered from cross-validated data.
What is CaHg2Pd?
CaHg2Pd is a semiconducting ternary intermetallic compound composed of calcium, mercury, and palladium.
What is CaHg2Pd used for?
What is the band gap of CaHg2Pd?
Is CaHg2Pd a metal, semiconductor, or insulator?
Is CaHg2Pd thermodynamically stable?
What is the crystal structure of CaHg2Pd?
What is the density of CaHg2Pd?
How many polymorphs of CaHg2Pd are known?
What elements does CaHg2Pd contain?
Where does the data for CaHg2Pd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, CaHg2Pd occupies a distinct niche compared to more stable, binary intermetallics like BaPd. While many siblings in this class, such as As2Pt or GeRu, exhibit robust thermodynamic stability, CaHg2Pd is notable for its metastable nature, offering a different perspective on the structural evolution of palladium-containing compounds.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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