AuF5
gold pentafluoride · gold(V) fluoride
Gold pentafluoride is a stable semiconducting inorganic compound consisting of gold and fluorine atoms in a high oxidation state.
About gold pentafluoride
Gold pentafluoride is a rare example of gold in a high oxidation state, existing as a thermodynamically stable fluoride. Its electronic character is defined as semiconducting, making it a subject of significant interest for researchers studying the behavior of heavy transition metals in highly electronegative environments.
Due to its complex structural landscape, this compound has been extensively characterized across multiple databases. It serves as a critical reference point for understanding the bonding and stability of gold-fluorine systems, which are essential for advanced chemical synthesis and materials research.
Key Properties
Cross-validated computational properties for gold pentafluoride, 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 AuF5. 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 AuF5, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.82 | 0.0000 | -0.833 | — |
| — | — | 0.82 | 0.0000 | -1.011 | — |
| Pnma (No. 62) | orthorhombic | 0.79 | 0.0000 | -3.269 | 5.93 |
| P1 (No. 1) | triclinic | — | — | — | 7.45 |
| P1 (No. 1) | triclinic | — | — | — | 6.84 |
| Cm (No. 8) | monoclinic | — | — | — | 6.53 |
| Cm (No. 8) | monoclinic | — | — | — | 9.24 |
| Cm (No. 8) | monoclinic | — | — | — | 6.73 |
| Cm (No. 8) | monoclinic | — | — | — | 5.14 |
| Cm (No. 8) | monoclinic | — | — | — | 7.79 |
| P-6m2 (No. 187) | hexagonal | — | — | — | 5.40 |
| Cm (No. 8) | monoclinic | — | — | — | 5.81 |
Applications
Where gold pentafluoride is used.
Frequently Asked Questions
Common questions about gold pentafluoride, answered from cross-validated data.
What is AuF5?
Gold pentafluoride is a stable semiconducting inorganic compound consisting of gold and fluorine atoms in a high oxidation state.
What is AuF5 used for?
What is the band gap of AuF5?
Is AuF5 a metal, semiconductor, or insulator?
Is AuF5 thermodynamically stable?
What is the crystal structure of AuF5?
How many polymorphs of AuF5 are known?
What elements does AuF5 contain?
Where does the data for AuF5 come from?
How It Compares
As a unique high-oxidation state gold fluoride, this compound occupies a specialized niche in inorganic chemistry. It represents a distinct structural configuration that highlights the unusual stability of gold when coordinated with multiple fluorine atoms, serving as a benchmark for the study of noble metal halides.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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