AlF3
Aluminum fluoride · Aluminium fluoride
Aluminum fluoride is a stable, insulating inorganic compound widely utilized in the industrial production of aluminum metal.
About Aluminum fluoride
Aluminum fluoride is a highly stable inorganic compound that exists as a wide-band-gap insulator. Its structural integrity is underscored by its position on the convex hull, making it a robust and reliable material for various chemical and industrial applications.
Due to its unique electronic properties and inherent stability, this compound serves as a critical component in the production of aluminum metal. Its widespread use is supported by extensive structural data, reflecting its significance in modern materials science and chemical manufacturing.
Key Properties
Cross-validated computational properties for Aluminum 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 AlF3. 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 AlF3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 8.27 | 0.0000 | -3.755 | — |
| — | — | 8.22 | 0.0000 | -3.843 | — |
| R-3c (No. 167) | trigonal | 7.59 | 0.0000 | -6.240 | 3.26 |
| R-3c (No. 167) | trigonal | 8.24 | 0.0004 | -3.755 | — |
| P321 (No. 150) | trigonal | 7.43 | 0.0029 | -6.237 | 2.90 |
| Pm-3m (No. 221) | cubic | 7.56 | 0.0067 | -3.749 | — |
| C2/c (No. 15) | monoclinic | 7.49 | 0.0093 | -6.231 | 3.03 |
| Pm-3m (No. 221) | cubic | 7.42 | 0.0094 | -6.231 | 3.02 |
| Cmcm (No. 63) | orthorhombic | 7.52 | 0.0106 | -6.230 | 2.88 |
| P4/nmm (No. 129) | tetragonal | 7.31 | 0.0138 | -6.227 | 2.88 |
| — | — | 8.32 | 0.0148 | -3.828 | — |
| P4/mbm (No. 127) | tetragonal | 7.42 | 0.0152 | -6.225 | 2.95 |
Applications
Where Aluminum fluoride is used.
Patent Landscape
3 patents reference AlF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 6187275 | Recovery of AlF3 from spent potliner | — | — |
| 5417954 | Phases of NH.sub.4 AlF.sub.4 and AlF.sub.3 | — | — |
| 4910172 | Preparation of mullite whiskers from AlF.sub.3, SiO.sub.2, and Al.sub.2 O.sub.3 powders | — | — |
Frequently Asked Questions
Common questions about Aluminum fluoride, answered from cross-validated data.
What is AlF3?
Aluminum fluoride is a stable, insulating inorganic compound widely utilized in the industrial production of aluminum metal.
What is AlF3 used for?
What is the band gap of AlF3?
Is AlF3 a metal, semiconductor, or insulator?
Is AlF3 thermodynamically stable?
What is the crystal structure of AlF3?
How many polymorphs of AlF3 are known?
What elements does AlF3 contain?
Where does the data for AlF3 come from?
How It Compares
As a foundational inorganic fluoride, this compound represents a standard for stability and insulating behavior in its class, serving as a primary reference point for researchers investigating aluminum-based halide systems.
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)
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