AuF3
Gold(III) fluoride · Gold trifluoride
Gold(III) fluoride is a stable, semiconducting gold-fluorine compound primarily utilized as a powerful fluorinating agent in chemical synthesis.
About Gold(III) fluoride
Gold(III) fluoride is a distinct inorganic compound composed of gold and fluorine. As a thermodynamically stable member of the gold halide family, it sits on the convex hull, indicating robust structural integrity under standard conditions.
This material exhibits semiconducting electronic character, distinguishing it from more common metallic gold compounds. Its high data richness, supported by numerous reported structures, highlights its importance in fundamental chemical research and specialized synthetic applications.
Key Properties
Cross-validated computational properties for Gold(III) fluoride, 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 AuF3. 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 AuF3, 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. |
|---|---|---|---|---|---|
| P6122 (No. 178) | hexagonal | 1.91 | 0.0000 | -3.573 | 6.91 |
| P6122 (No. 178) | hexagonal | 1.50 | 0.0000 | -1.046 | — |
| — | — | 0.00 | 0.0000 | -1.192 | — |
| P6122 (No. 178) | hexagonal | 1.50 | 0.0002 | -1.046 | — |
| — | — | 0.00 | 0.0800 | -1.112 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0907 | -0.955 | — |
| — | — | 0.00 | 0.1368 | -1.056 | — |
| — | — | 0.00 | 0.5245 | -0.668 | — |
| P-62m (No. 189) | hexagonal | 0.00 | 0.5625 | -0.483 | — |
| — | — | 0.00 | 0.6824 | -0.510 | — |
| — | — | 0.00 | 0.7524 | -0.440 | — |
| — | — | 0.00 | 0.7863 | -0.406 | — |
Applications
Where Gold(III) fluoride is used.
Frequently Asked Questions
Common questions about Gold(III) fluoride, answered from cross-validated data.
What is AuF3?
Gold(III) fluoride is a stable, semiconducting gold-fluorine compound primarily utilized as a powerful fluorinating agent in chemical synthesis.
What is AuF3 used for?
What is the band gap of AuF3?
Is AuF3 a metal, semiconductor, or insulator?
Is AuF3 thermodynamically stable?
What is the crystal structure of AuF3?
What is the density of AuF3?
How many polymorphs of AuF3 are known?
What elements does AuF3 contain?
Where does the data for AuF3 come from?
How It Compares
As a primary gold halide, gold(III) fluoride serves as a critical reference point for understanding the bonding and reactivity of noble metal fluorides. It occupies a unique position in the landscape of gold-based materials, providing a stable platform for studying high-oxidation-state gold chemistry.
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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
Analyze AuF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →