PW
PW is a thermodynamically stable, metallic transition-metal phosphide used in catalytic research.
About PW
PW is a stable transition-metal phosphide that sits firmly on the thermodynamic convex hull, indicating significant structural robustness. As a metallic compound, it facilitates efficient electron transfer, which is a critical attribute for materials designed to mediate chemical transformations. Its structural integrity is underscored by its presence across multiple experimental databases, reflecting its status as a well-documented phase in the phosphide family. This material is primarily investigated for its potential in catalytic processes where metallic conductivity and chemical stability are essential for performance. By leveraging the synergistic interaction between phosphorus and tungsten, PW serves as a candidate for advanced electrochemical systems requiring durable and conductive electrode surfaces.
Key Properties
Cross-validated computational properties for PW, 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 PW. 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 PW, 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 | -30.549 | 12.25 |
| Pm (No. 6) | Monoclinic | — | — | — | 12.23 |
| P6mm (No. 183) | Hexagonal | — | — | — | 9.50 |
| P6mm (No. 183) | Hexagonal | — | — | — | 11.55 |
| P21/m (No. 11) | Monoclinic | — | — | — | 12.45 |
| P21 (No. 4) | Monoclinic | — | — | — | 8.63 |
| P21/m (No. 11) | Monoclinic | — | — | — | 10.86 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.80 |
| C2/m (No. 12) | Monoclinic | — | — | — | 14.23 |
| C2/m (No. 12) | Monoclinic | — | — | — | 13.00 |
| — | — | — | — | — | 8.91 |
| P6mm (No. 183) | Hexagonal | — | — | — | 13.12 |
Applications
Where PW is used.
Frequently Asked Questions
Common questions about PW, answered from cross-validated data.
What is PW?
PW is a thermodynamically stable, metallic transition-metal phosphide used in catalytic research.
What is PW used for?
What is the band gap of PW?
Is PW a metal, semiconductor, or insulator?
Is PW thermodynamically stable?
What is the crystal structure of PW?
What is the density of PW?
How many polymorphs of PW are known?
What elements does PW contain?
Where does the data for PW come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse group of transition-metal phosphide catalysts, PW distinguishes itself through its unique metal-to-phosphorus ratio compared to more common phases like Ni2P or FeP. While many siblings such as NiP2, CoP2, and CuP2 exhibit varied stoichiometry and distinct electronic configurations, PW maintains a stable, metallic character that positions it as a specialized alternative for catalytic research where tungsten-based systems are preferred over nickel or iron counterparts.
Related Compounds
Other Transition-Metal Phosphide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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