CaHgPd2
CaHgPd2 is a semiconducting ternary intermetallic alloy containing calcium, mercury, and palladium that is studied for its unique structural properties.
About CaHgPd2
CaHgPd2 is a complex ternary intermetallic compound composed of calcium, mercury, and palladium. As a member of the platinum-group alloy catalyst family, it exhibits semiconducting electronic behavior, which distinguishes it from the metallic character typically associated with many noble metal alloys.
Due to its position above the thermodynamic hull, this material is considered likely unstable under standard conditions. Its structural complexity is highlighted by multiple reported configurations across databases, making it a subject of interest for researchers studying the phase stability and catalytic potential of ternary palladium-based systems.
Key Properties
Cross-validated computational properties for CaHgPd2, 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.
Reported Structures
Lowest-energy structures reported for CaHgPd2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.29 | 1.5300 | -2.167 | 0.69 |
| Pmmm (No. 47) | — | — | — | — | — |
| — | — | — | — | — | 9.86 |
Applications
Where CaHgPd2 is used.
Frequently Asked Questions
Common questions about CaHgPd2, answered from cross-validated data.
What is CaHgPd2?
CaHgPd2 is a semiconducting ternary intermetallic alloy containing calcium, mercury, and palladium that is studied for its unique structural properties.
What is CaHgPd2 used for?
What is the band gap of CaHgPd2?
Is CaHgPd2 a metal, semiconductor, or insulator?
Is CaHgPd2 thermodynamically stable?
What is the crystal structure of CaHgPd2?
What is the density of CaHgPd2?
How many polymorphs of CaHgPd2 are known?
What elements does CaHgPd2 contain?
Where does the data for CaHgPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more stable binary members of the platinum-group alloy class such as BaPd or LaRh, CaHgPd2 represents a more specialized ternary arrangement. While many of its siblings like As2Pt or GeRu are characterized by their robust metallic bonding and structural simplicity, CaHgPd2 occupies a more precarious thermodynamic state, reflecting the challenges of integrating volatile elements like mercury into stable intermetallic catalysts.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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