Au2Ca1Pd1
Au2Ca1Pd1 is a semiconducting ternary intermetallic compound composed of gold, calcium, and palladium.
About Au2Ca1Pd1
Au2Ca1Pd1 is a complex ternary intermetallic compound categorized within the platinum-group alloy catalyst class. It exhibits semiconducting electronic behavior, which distinguishes it from the typical metallic nature of many related noble-metal alloys. Its composition reflects a delicate balance of gold, calcium, and palladium, highlighting the intricate structural chemistry of these multi-element systems.
While this compound is noted for its structural diversity, it is characterized as being thermodynamically above the hull, suggesting it may be metastable under standard conditions. Its existence within a large pool of reported structures underscores the ongoing research into how specific stoichiometry influences the electronic properties and potential catalytic utility of platinum-group ternary phases.
Key Properties
Cross-validated computational properties for Au2Ca1Pd1, aggregated across 2 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 Au2Ca1Pd1, 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 | 1.19 | 1.5032 | -31.929 | 0.80 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Applications
Where Au2Ca1Pd1 is used.
Frequently Asked Questions
Common questions about Au2Ca1Pd1, answered from cross-validated data.
What is Au2Ca1Pd1?
Au2Ca1Pd1 is a semiconducting ternary intermetallic compound composed of gold, calcium, and palladium.
What is Au2Ca1Pd1 used for?
What is the band gap of Au2Ca1Pd1?
Is Au2Ca1Pd1 a metal, semiconductor, or insulator?
Is Au2Ca1Pd1 thermodynamically stable?
What is the crystal structure of Au2Ca1Pd1?
What is the density of Au2Ca1Pd1?
How many polymorphs of Au2Ca1Pd1 are known?
What elements does Au2Ca1Pd1 contain?
Where does the data for Au2Ca1Pd1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more stable or common binary platinum-group compounds such as BaPd or LaRh, Au2Ca1Pd1 represents a more complex ternary arrangement. While many members of this class are optimized for high-performance catalytic applications, this compound is primarily studied for its unique electronic properties and structural configuration within the broader landscape of palladium-containing alloys.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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