PW3
PW3 is a metallic, metastable transition-metal phosphide utilized in advanced catalytic research.
About PW3
PW3 is a transition-metal phosphide characterized by its metallic electronic behavior. As a metastable phase, it represents a unique structural arrangement within the metal-phosphorus system, offering distinct catalytic potential due to its specific bonding environment. Its metallic nature suggests high electrical conductivity, which is a critical feature for materials intended for electrochemical applications. The compound has been extensively documented across various structural databases, highlighting its significance in materials science research. It serves as a subject of interest for those studying the catalytic properties of metal-rich phosphides in energy-related processes. By exploring its metastable state, researchers aim to unlock new pathways for efficient chemical transformations.
Key Properties
Cross-validated computational properties for PW3, 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.
Reported Structures
Lowest-energy structures reported for PW3, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 0.00 | 0.0580 | -40.900 | 16.29 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0618 | -40.897 | 16.23 |
| Cm (No. 8) | Monoclinic | — | — | — | 13.08 |
| Pm (No. 6) | Monoclinic | — | — | — | 11.94 |
| P1 (No. 1) | Triclinic | — | — | — | 15.76 |
| Cm (No. 8) | Monoclinic | — | — | — | 15.55 |
| — | — | — | — | — | 10.52 |
| P1 (No. 1) | Triclinic | — | — | — | 13.55 |
| P1 (No. 1) | Triclinic | — | — | — | 10.84 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 17.44 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 12.45 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 15.90 |
Applications
Where PW3 is used.
Frequently Asked Questions
Common questions about PW3, answered from cross-validated data.
What is PW3?
PW3 is a metallic, metastable transition-metal phosphide utilized in advanced catalytic research.
What is PW3 used for?
What is the band gap of PW3?
Is PW3 a metal, semiconductor, or insulator?
Is PW3 thermodynamically stable?
What is the crystal structure of PW3?
What is the density of PW3?
How many polymorphs of PW3 are known?
What elements does PW3 contain?
Where does the data for PW3 come from?
How It Compares
Within the transition-metal phosphide catalysts class.
Within the diverse family of transition-metal phosphide catalysts, PW3 occupies a specialized niche compared to more common members like Ni2P or FeP. While many phosphides in this class are investigated for their robust stability in industrial catalysis, PW3 is noted for its metastability, which provides a different reactivity profile compared to the highly stable phases like NiP or CoP2.
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).
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