Au2Pd1Zr1
Au2Pd1Zr1 is a semiconducting ternary alloy composed of gold, palladium, and zirconium that is primarily investigated for its potential in advanced catalytic applications.
About Au2Pd1Zr1
Au2Pd1Zr1 is a complex ternary intermetallic compound categorized within the platinum-group alloy catalysts. Its electronic character is defined as semiconducting, distinguishing it from the typically metallic behavior found in many related noble metal alloys. The material exhibits a high degree of structural diversity, as evidenced by the numerous reported configurations found in crystallographic databases. Despite this structural variety, the compound is situated above the thermodynamic hull, suggesting it is a metastable phase that requires specific synthesis conditions to stabilize. Its role in catalytic research is tied to the unique synergy between gold, palladium, and zirconium, which are often combined to tune surface reactivity and electronic properties for specialized chemical transformations.
Key Properties
Cross-validated computational properties for Au2Pd1Zr1, 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 Au2Pd1Zr1, 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 | 0.25 | 2.4580 | -34.921 | 1.01 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
Applications
Where Au2Pd1Zr1 is used.
Frequently Asked Questions
Common questions about Au2Pd1Zr1, answered from cross-validated data.
What is Au2Pd1Zr1?
Au2Pd1Zr1 is a semiconducting ternary alloy composed of gold, palladium, and zirconium that is primarily investigated for its potential in advanced catalytic applications.
What is Au2Pd1Zr1 used for?
What is the band gap of Au2Pd1Zr1?
Is Au2Pd1Zr1 a metal, semiconductor, or insulator?
Is Au2Pd1Zr1 thermodynamically stable?
What is the crystal structure of Au2Pd1Zr1?
What is the density of Au2Pd1Zr1?
How many polymorphs of Au2Pd1Zr1 are known?
What elements does Au2Pd1Zr1 contain?
Where does the data for Au2Pd1Zr1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more stable binary counterparts such as BaPd or GeRu, Au2Pd1Zr1 represents a more complex ternary arrangement that faces greater challenges in thermodynamic stability. While compounds like P3Ru or As2Pt are frequently studied for their robust catalytic performance, this gold-palladium-zirconium alloy serves as an intriguing case study in how the inclusion of early transition metals like zirconium can significantly alter the electronic landscape of platinum-group systems.
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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