Al2PdPt
Al2PdPt is a semiconducting ternary intermetallic alloy composed of aluminum, palladium, and platinum.
About Al2PdPt
Al2PdPt is a unique ternary intermetallic compound categorized within the platinum-group alloy catalysts. Characterized by its semiconducting electronic nature, this material represents an intriguing intersection of noble metal chemistry and aluminum-based alloying, offering a distinct electronic profile compared to traditional metallic catalysts.
While its thermodynamic stability indicates it lies above the hull, suggesting potential metastability, the compound remains a subject of interest in materials informatics. With multiple reported structures across databases, it serves as a valuable case study for understanding phase stability and structural diversity in complex ternary alloy systems.
Key Properties
Cross-validated computational properties for Al2PdPt, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Al2PdPt. 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 Al2PdPt, 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 | 0.0000 | -0.994 | — |
| — | — | 0.00 | 0.0564 | -0.938 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2042 | -0.770 | — |
| Immm (No. 71) | orthorhombic | 1.02 | 2.2110 | -20.811 | 0.81 |
Applications
Where Al2PdPt is used.
Frequently Asked Questions
Common questions about Al2PdPt, answered from cross-validated data.
What is Al2PdPt?
Al2PdPt is a semiconducting ternary intermetallic alloy composed of aluminum, palladium, and platinum.
What is Al2PdPt used for?
What is the band gap of Al2PdPt?
Is Al2PdPt a metal, semiconductor, or insulator?
Is Al2PdPt thermodynamically stable?
What is the crystal structure of Al2PdPt?
What is the density of Al2PdPt?
How many polymorphs of Al2PdPt are known?
What elements does Al2PdPt contain?
Where does the data for Al2PdPt come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloy catalysts, Al2PdPt occupies a specialized niche compared to more stable or metallic counterparts like P3Ru or As2Pt. Unlike the highly conductive or structurally robust members of this group, Al2PdPt exhibits a semiconducting character that sets it apart from the typical metallic behavior found in many other platinum-group intermetallics.
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)
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