GaPd2
GaPd2 is a thermodynamically stable metallic alloy of gallium and palladium primarily utilized in catalytic research.
About GaPd2
GaPd2 is a thermodynamically stable intermetallic compound belonging to the platinum-group alloy catalyst class. As a metallic system, it exhibits characteristic electronic conductivity and structural robustness, making it a subject of significant interest for researchers studying catalytic surface interactions. Its position on the convex hull underscores its inherent stability, which is vital for maintaining structural integrity under demanding reaction conditions. The compound is recognized for its structural diversity, supported by a substantial body of reported crystallographic data. This extensive characterization highlights its importance as a model system for understanding the behavior of palladium-based alloys in catalytic environments, where the specific arrangement of gallium and palladium atoms influences chemical reactivity and selectivity.
Key Properties
Cross-validated computational properties for GaPd2, aggregated across 5 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 GaPd2. 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 GaPd2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.603 | — |
| — | — | 0.00 | 0.0000 | -0.642 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.603 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -19.761 | 10.69 |
| — | — | 0.00 | 0.0479 | -0.594 | — |
| — | — | 0.00 | 0.5471 | -0.095 | — |
| R3m (No. 160) | trigonal | — | — | — | 9.34 |
| Cm (No. 8) | monoclinic | — | — | — | 7.73 |
| Cm (No. 8) | monoclinic | — | — | — | 8.88 |
| Cm (No. 8) | monoclinic | — | — | — | 8.18 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.73 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.02 |
Applications
Where GaPd2 is used.
Frequently Asked Questions
Common questions about GaPd2, answered from cross-validated data.
What is GaPd2?
GaPd2 is a thermodynamically stable metallic alloy of gallium and palladium primarily utilized in catalytic research.
What is GaPd2 used for?
What is the band gap of GaPd2?
Is GaPd2 a metal, semiconductor, or insulator?
Is GaPd2 thermodynamically stable?
What is the crystal structure of GaPd2?
How many polymorphs of GaPd2 are known?
What elements does GaPd2 contain?
Where does the data for GaPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, GaPd2 stands out for its thermodynamic stability compared to other members like BaPd or GeRu. While many alloys in this class are investigated for their specific electronic configurations, GaPd2 is distinguished by its well-documented structural landscape, providing a reliable baseline for comparing catalytic performance against siblings such as Ga2Ru or As2Pt.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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