AsF5
Arsenic pentafluoride · Arsenic(V) fluoride
Arsenic pentafluoride is a stable, colorless gas that functions as a powerful fluorinating agent and a chemical dopant.
About Arsenic pentafluoride
Arsenic pentafluoride is a highly reactive inorganic compound that exists as a thermodynamically stable species. Its electronic character as a wide-band-gap insulator defines its behavior in chemical synthesis and industrial processes where strong Lewis acidity is required.
Due to its unique structural properties and high stability, this compound serves as a critical reagent in the production of advanced materials. It is frequently utilized in chemical research to facilitate complex fluorination reactions and as a dopant to modify the electrical properties of synthetic polymers.
Key Properties
Cross-validated computational properties for Arsenic pentafluoride, aggregated across 6 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 AsF5. 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 AsF5, 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. |
|---|---|---|---|---|---|
| — | — | 4.82 | 0.0000 | -2.279 | — |
| P63/mmc (No. 194) | hexagonal | 4.63 | 0.0000 | -4.760 | 3.30 |
| P63/mmc (No. 194) | hexagonal | 4.53 | 0.0000 | -2.021 | — |
| P63/mmc (No. 194) | hexagonal | 4.53 | 0.0004 | -2.021 | — |
| — | — | 4.61 | 0.0151 | -2.264 | — |
| — | — | 4.05 | 0.0427 | -2.236 | — |
| Pmm2 (No. 25) | orthorhombic | 4.66 | 0.0451 | -1.976 | — |
| — | — | 4.85 | 0.0751 | -2.204 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.87 |
| Cm (No. 8) | monoclinic | — | — | — | 6.60 |
| P1 (No. 1) | triclinic | — | — | — | 4.50 |
| Pm (No. 6) | monoclinic | — | — | — | 4.34 |
Applications
Where Arsenic pentafluoride is used.
Patent Landscape
2 patents reference AsF5 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 8815058 | Extractive distillation of AsF5 and PF5 using HF | — | — |
| 4617143 | Oxidizing polymerization with AsF.sub.5 | — | — |
Frequently Asked Questions
Common questions about Arsenic pentafluoride, answered from cross-validated data.
What is AsF5?
Arsenic pentafluoride is a stable, colorless gas that functions as a powerful fluorinating agent and a chemical dopant.
What is AsF5 used for?
What is the band gap of AsF5?
Is AsF5 a metal, semiconductor, or insulator?
Is AsF5 thermodynamically stable?
What is the crystal structure of AsF5?
What is the density of AsF5?
How many polymorphs of AsF5 are known?
What elements does AsF5 contain?
Where does the data for AsF5 come from?
How It Compares
As a standalone member of the arsenic fluoride family, this compound is distinguished by its high thermodynamic stability and its role as a potent electron acceptor. Unlike lower-valent arsenic fluorides, it is primarily valued for its intense reactivity and its ability to act as a strong Lewis acid in various synthetic applications.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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