WF5
Tungsten pentafluoride is an insulating binary fluoride compound that is thermodynamically stable enough to be a candidate for experimental synthesis.
About WF5
Tungsten pentafluoride is a binary fluoride compound that functions as a wide-band-gap insulator. Its electronic structure is characterized by a significant energy separation between the valence and conduction bands, which dictates its insulating behavior in solid-state environments. The material is considered to be near the thermodynamic hull, suggesting it is a viable candidate for synthesis and experimental characterization.
Given its status as a data-rich compound with numerous reported structural variations, this material serves as a critical subject for understanding tungsten-fluorine bonding dynamics. Its stability profile makes it an interesting focus for researchers investigating high-oxidation-state metal fluorides and their potential roles in specialized chemical processes.
Key Properties
Cross-validated computational properties for WF5, 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 WF5. 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 WF5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.94 | 0.0155 | -6.472 | 5.20 |
| C2/c (No. 15) | monoclinic | 3.04 | 0.0198 | -6.468 | 5.15 |
| — | — | 0.00 | 0.1123 | -2.730 | — |
| — | — | 0.00 | 0.1746 | -2.668 | — |
| Cmcm (No. 63) | orthorhombic | 2.35 | 0.2206 | -6.267 | 5.45 |
| — | — | 0.00 | 0.2501 | -2.592 | — |
| Immm (No. 71) | orthorhombic | 3.00 | 0.3237 | -2.280 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.3761 | -6.111 | 5.93 |
| Cm (No. 8) | monoclinic | — | — | — | 7.97 |
| P2/m (No. 10) | monoclinic | — | — | — | 7.74 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.22 |
| P-6m2 (No. 187) | hexagonal | — | — | — | 7.22 |
Applications
Where WF5 is used.
Frequently Asked Questions
Common questions about WF5, answered from cross-validated data.
What is WF5?
Tungsten pentafluoride is an insulating binary fluoride compound that is thermodynamically stable enough to be a candidate for experimental synthesis.
What is WF5 used for?
What is the band gap of WF5?
Is WF5 a metal, semiconductor, or insulator?
Is WF5 thermodynamically stable?
What is the crystal structure of WF5?
What is the density of WF5?
How many polymorphs of WF5 are known?
What elements does WF5 contain?
Where does the data for WF5 come from?
How It Compares
As a distinct binary fluoride, this compound represents a specific structural configuration within the broader landscape of tungsten-based halides, serving as a foundational reference point for studying the transition between lower and higher oxidation states in metal-fluorine systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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