Au2Hf1Pd1
Au2Hf1Pd1 is a semiconducting ternary intermetallic alloy composed of gold, hafnium, and palladium that is primarily studied for its potential catalytic properties.
About Au2Hf1Pd1
Au2Hf1Pd1 is an intriguing ternary intermetallic compound classified within the family of platinum-group alloy catalysts. Characterized by a semiconducting electronic nature, this material represents a complex arrangement of gold, hafnium, and palladium atoms that offers unique potential for specialized catalytic research.
While this compound is currently identified as being thermodynamically above the hull, its structural diversity is highlighted by numerous reported configurations in crystallographic databases. This suggests that while it may be metastable, it remains a subject of interest for fundamental studies in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Au2Hf1Pd1, 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 Au2Hf1Pd1, 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 | 0.54 | 2.5171 | -40.452 | 1.19 |
| P4mm (No. 99) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
Applications
Where Au2Hf1Pd1 is used.
Frequently Asked Questions
Common questions about Au2Hf1Pd1, answered from cross-validated data.
What is Au2Hf1Pd1?
Au2Hf1Pd1 is a semiconducting ternary intermetallic alloy composed of gold, hafnium, and palladium that is primarily studied for its potential catalytic properties.
What is Au2Hf1Pd1 used for?
What is the band gap of Au2Hf1Pd1?
Is Au2Hf1Pd1 a metal, semiconductor, or insulator?
Is Au2Hf1Pd1 thermodynamically stable?
What is the crystal structure of Au2Hf1Pd1?
What is the density of Au2Hf1Pd1?
How many polymorphs of Au2Hf1Pd1 are known?
What elements does Au2Hf1Pd1 contain?
Where does the data for Au2Hf1Pd1 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader category of platinum-group alloy catalysts, Au2Hf1Pd1 occupies a distinct niche compared to more conventional metallic phases like BaPd or GeRu. Unlike many of its siblings that exhibit robust metallic conductivity, this compound stands out due to its semiconducting electronic character, marking it as a structurally complex outlier in a class dominated by simpler, highly stable intermetallic 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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