AlGaPd2
AlGaPd2 is a semiconducting ternary alloy composed of aluminum, gallium, and palladium that is studied for its unique structural and catalytic properties.
About AlGaPd2
AlGaPd2 is a ternary intermetallic compound belonging to the class of platinum-group alloy catalysts. Characterized by its semiconducting electronic nature, this material represents a complex arrangement of aluminum, gallium, and palladium atoms that has been documented across multiple structural databases. Its existence as a distinct phase highlights the intricate bonding environments possible within palladium-rich alloys.
While its thermodynamic status places it above the hull, suggesting potential metastability, the compound remains a subject of interest for researchers investigating the catalytic properties of transition metal alloys. Its unique composition allows for the exploration of electronic tuning in catalytic surfaces, where the interplay between the aluminum, gallium, and palladium components influences its potential reactivity and structural stability.
Key Properties
Cross-validated computational properties for AlGaPd2, aggregated across 4 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 AlGaPd2. 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 AlGaPd2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0023 | -0.783 | — |
| — | — | 0.00 | 0.0705 | -0.715 | — |
| — | — | 0.00 | 0.0706 | -0.715 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0823 | -0.669 | — |
| — | — | 0.00 | 0.1329 | -0.653 | — |
| Immm (No. 71) | orthorhombic | 0.64 | 1.9477 | -14.875 | 0.66 |
| I-4m2 (No. 119) | tetragonal | — | — | 0.002 | — |
Applications
Where AlGaPd2 is used.
Frequently Asked Questions
Common questions about AlGaPd2, answered from cross-validated data.
What is AlGaPd2?
AlGaPd2 is a semiconducting ternary alloy composed of aluminum, gallium, and palladium that is studied for its unique structural and catalytic properties.
What is AlGaPd2 used for?
What is the band gap of AlGaPd2?
Is AlGaPd2 a metal, semiconductor, or insulator?
Is AlGaPd2 thermodynamically stable?
What is the crystal structure of AlGaPd2?
How many polymorphs of AlGaPd2 are known?
What elements does AlGaPd2 contain?
Where does the data for AlGaPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, AlGaPd2 occupies a distinct niche compared to more stable or common phases like BaPd or GeRu. Unlike these more frequently characterized binary systems, AlGaPd2 exhibits a more complex ternary stoichiometry that challenges conventional stability trends, positioning it as a specialized candidate for studies into metastable phase formation in palladium-based systems.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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