AsF3
Arsenic trifluoride · Arsenic(III) fluoride
Arsenic trifluoride is a stable, insulating chemical compound primarily used as a fluorinating agent in laboratory synthesis.
About Arsenic trifluoride
Arsenic trifluoride is a thermodynamically stable inorganic compound that exists as a wide-gap insulator. Its chemical behavior is defined by the strong electronegativity of fluorine bonded to the arsenic center, making it a significant reagent in specialized synthetic chemistry.
Due to its high level of structural data availability, this compound serves as a well-characterized reference point for fluoride-based materials. It is primarily utilized in laboratory settings for the fluorination of various organic and inorganic substrates.
Key Properties
Cross-validated computational properties for Arsenic trifluoride, 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 AsF3. 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 AsF3, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 5.37 | 0.0000 | -5.075 | 3.57 |
| Pna21 (No. 33) | orthorhombic | 5.18 | 0.0000 | -2.196 | — |
| Pna21 (No. 33) | orthorhombic | 5.18 | 0.0000 | -2.196 | — |
| — | — | 4.84 | 0.0000 | -2.375 | — |
| — | — | 5.26 | 0.0077 | -2.367 | — |
| — | — | 5.51 | 0.0243 | -2.350 | — |
| — | — | 4.88 | 0.0353 | -2.339 | — |
| — | — | 5.29 | 0.0397 | -2.335 | — |
| — | — | 1.47 | 0.1319 | -2.243 | — |
| — | — | 5.02 | 0.1528 | -2.222 | — |
| — | — | 2.69 | 0.2224 | -2.152 | — |
| — | — | 2.40 | 0.5658 | -1.809 | — |
Applications
Where Arsenic trifluoride is used.
Frequently Asked Questions
Common questions about Arsenic trifluoride, answered from cross-validated data.
What is AsF3?
Arsenic trifluoride is a stable, insulating chemical compound primarily used as a fluorinating agent in laboratory synthesis.
What is AsF3 used for?
What is the band gap of AsF3?
Is AsF3 a metal, semiconductor, or insulator?
Is AsF3 thermodynamically stable?
What is the crystal structure of AsF3?
What is the density of AsF3?
How many polymorphs of AsF3 are known?
What elements does AsF3 contain?
Where does the data for AsF3 come from?
How It Compares
As a standalone entry in this context, arsenic trifluoride represents a foundational example of a stable, insulating binary fluoride. Its structural reliability and predictable electronic nature allow it to serve as a baseline for understanding the reactivity and bonding characteristics of pnictogen fluorides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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