PdW
PdW is a metallic intermetallic alloy of palladium and tungsten primarily studied for its structural diversity and potential catalytic properties.
About PdW
PdW is a metallic intermetallic compound composed of palladium and tungsten. As a member of the platinum-group alloy class, it is frequently investigated for its unique electronic properties and potential catalytic activity in chemical synthesis and energy conversion processes. The material exhibits a complex structural landscape, with numerous reported configurations documented across materials databases. While it is characterized by a metallic electronic structure, its thermodynamic profile suggests it exists as a metastable phase rather than a ground-state configuration under standard conditions. This metastability is a critical factor for researchers aiming to stabilize the compound for practical applications in harsh chemical environments.
Key Properties
Cross-validated computational properties for PdW, 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 PdW. 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 PdW, 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 | 0.1546 | 0.091 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1621 | -37.002 | 15.42 |
| — | — | 0.00 | 0.2066 | 0.143 | — |
| — | — | 0.00 | 0.3700 | 0.306 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.4354 | 0.139 | — |
| — | — | 0.00 | 0.6498 | 0.586 | — |
| — | — | 0.00 | 1.3412 | 1.277 | — |
| — | — | 0.00 | 1.8572 | 1.793 | — |
| P1 (No. 1) | triclinic | — | — | — | 17.64 |
| Cm (No. 8) | monoclinic | — | — | — | 15.62 |
| P1 (No. 1) | triclinic | — | — | — | 15.36 |
| P1 (No. 1) | triclinic | — | — | — | 15.57 |
Applications
Where PdW is used.
Frequently Asked Questions
Common questions about PdW, answered from cross-validated data.
What is PdW?
PdW is a metallic intermetallic alloy of palladium and tungsten primarily studied for its structural diversity and potential catalytic properties.
What is PdW used for?
What is the band gap of PdW?
Is PdW a metal, semiconductor, or insulator?
Is PdW thermodynamically stable?
What is the crystal structure of PdW?
What is the density of PdW?
How many polymorphs of PdW are known?
What elements does PdW contain?
Where does the data for PdW come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, PdW occupies a distinct position compared to more stable counterparts like As2Pt or LaRh. While many members of this class are synthesized for their robust structural integrity, PdW is notable for its high degree of structural polymorphism, reflecting the complex interplay between palladium and tungsten atoms in the lattice.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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