AgF3
AgF3 is a thermodynamically stable semiconducting silver fluoride compound frequently studied for its structural and electronic properties.
About AgF3
AgF3 is a distinct inorganic fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of silver and fluorine atoms that maintains structural integrity under standard conditions. Its status as a highly studied material is evidenced by the extensive collection of reported structures across multiple scientific databases. This compound serves as a critical subject for researchers investigating the complex coordination chemistry of high-oxidation-state silver species. By providing a stable platform for exploring electronic transitions, it contributes to our broader understanding of metal-fluoride interactions and the potential for developing specialized semiconducting materials in high-energy chemical applications.
Key Properties
Cross-validated computational properties for AgF3, aggregated across 4 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 AgF3. 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 AgF3, 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 | 0.45 | 0.0000 | -3.458 | 4.91 |
| P6322 (No. 182) | hexagonal | 0.07 | 0.0000 | -1.103 | — |
| — | — | 0.00 | 0.0000 | -1.272 | — |
| — | — | 0.00 | 0.0419 | -1.230 | — |
| — | — | 0.00 | 0.0832 | -1.189 | — |
| — | — | 0.00 | 0.1328 | -1.139 | — |
| — | — | 0.00 | 0.4664 | -0.805 | — |
| — | — | 0.00 | 0.5221 | -0.750 | — |
| — | — | 0.00 | 0.6241 | -0.648 | — |
| — | — | 0.00 | 0.6428 | -0.629 | — |
| Cm (No. 8) | monoclinic | 0.34 | 1.0963 | -0.007 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.86 |
Applications
Where AgF3 is used.
Frequently Asked Questions
Common questions about AgF3, answered from cross-validated data.
What is AgF3?
AgF3 is a thermodynamically stable semiconducting silver fluoride compound frequently studied for its structural and electronic properties.
What is AgF3 used for?
What is the band gap of AgF3?
Is AgF3 a metal, semiconductor, or insulator?
Is AgF3 thermodynamically stable?
What is the crystal structure of AgF3?
How many polymorphs of AgF3 are known?
What elements does AgF3 contain?
Where does the data for AgF3 come from?
How It Compares
As a unique inorganic fluoride, AgF3 stands as a foundational reference point for high-oxidation-state silver compounds, representing a stable benchmark for researchers exploring the limits of transition metal valence states in halide systems.
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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