WF4
WF4 is a stable, semiconducting inorganic compound consisting of tungsten and fluorine atoms.
About WF4
WF4 is a binary inorganic compound composed of tungsten and fluorine. As a thermodynamically stable material located on the convex hull, it represents a robust phase within the tungsten-fluorine system. Its electronic character is defined as semiconducting, making it an interesting subject for studies into the fundamental behavior of transition metal halides. The compound is notable for its significant structural diversity, with numerous reported configurations across major materials databases. This wealth of structural data underscores its importance in understanding phase stability and bonding in high-oxidation state metal fluorides.
Key Properties
Cross-validated computational properties for WF4, 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 WF4. 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 WF4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.17 | 0.0000 | -6.749 | 5.23 |
| — | — | 0.61 | 0.1690 | -2.560 | — |
| P21/c (No. 14) | monoclinic | 0.72 | 0.2022 | -15.179 | 6.54 |
| P-1 (No. 2) | triclinic | 0.13 | 0.2031 | -2.319 | — |
| — | — | 0.00 | 0.2378 | -2.491 | — |
| — | — | 0.00 | 0.2901 | -2.439 | — |
| — | — | 0.00 | 0.2999 | -2.429 | — |
| — | — | 0.00 | 0.3186 | -2.410 | — |
| — | — | 0.00 | 0.3634 | -2.365 | — |
| P-1 (No. 2) | triclinic | — | — | — | 7.13 |
| P1 (No. 1) | triclinic | — | — | — | 5.79 |
| P1 (No. 1) | triclinic | — | — | — | 5.28 |
Frequently Asked Questions
Common questions about WF4, answered from cross-validated data.
What is WF4?
WF4 is a stable, semiconducting inorganic compound consisting of tungsten and fluorine atoms.
What is the band gap of WF4?
Is WF4 a metal, semiconductor, or insulator?
Is WF4 thermodynamically stable?
What is the crystal structure of WF4?
How many polymorphs of WF4 are known?
What elements does WF4 contain?
Where does the data for WF4 come from?
How It Compares
As a standalone representative of its specific binary composition, WF4 serves as a primary reference point for understanding the structural and electronic landscape of tungsten fluorides. Its position on the convex hull establishes it as a baseline for stability, providing a critical benchmark for evaluating the properties of other tungsten-based halide compounds.
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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