AlCl3
Aluminum chloride · Aluminium chloride
Aluminum chloride is a stable, insulating metal halide widely utilized as a potent catalyst in organic chemical synthesis.
About Aluminum chloride
Aluminum chloride is a thermodynamically stable compound that functions as a wide-gap insulator. Its unique electronic structure and chemical reactivity make it a cornerstone of industrial synthesis, particularly in organic transformations where it acts as a powerful Lewis acid catalyst.
Due to its high level of structural characterization across multiple databases, this material is well-understood by researchers. It remains a vital reagent in the production of various chemical intermediates and specialty polymers, serving as an essential component in modern chemical manufacturing processes.
Key Properties
Cross-validated computational properties for Aluminum chloride, 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 AlCl3. 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 AlCl3, 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. |
|---|---|---|---|---|---|
| — | — | 5.54 | 0.0000 | -1.778 | — |
| C2/m (No. 12) | monoclinic | 5.27 | 0.0000 | -4.289 | 2.41 |
| C2/m (No. 12) | monoclinic | 5.25 | 0.0000 | -1.601 | — |
| — | — | 5.24 | 0.0053 | -1.773 | — |
| — | — | 5.21 | 0.0160 | -1.762 | — |
| — | — | 5.14 | 0.0163 | -1.762 | — |
| — | — | 4.57 | 0.0299 | -1.748 | — |
| Cm (No. 8) | monoclinic | 4.02 | 0.0680 | -1.533 | — |
| — | — | 3.59 | 0.0700 | -1.708 | — |
| — | — | 3.07 | 0.1241 | -1.654 | — |
| — | — | 4.68 | 0.1488 | -1.629 | — |
| — | — | 3.43 | 0.1637 | -1.614 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlCl3.
Applications
Where Aluminum chloride is used.
Patent Landscape
5 patents reference AlCl3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4125586 | Removal of AlCl.sub.3 from crude TiCl.sub.4 by addition of H.sub.2 O and NaCl | — | — |
| 4388290 | Purifying thionyl chloride with AlCl.sub.3 catalyst | — | — |
| 4122245 | AlCl.sub.3 /1-alkyl pyridinium chloride room temperature electrolytes | — | — |
| 4472361 | Method of recovering alumina values from a starting solid mixture comprising AlCl.sub.3 and NaCl | — | — |
| 4029750 | Solid particulate lobular AlCl.sub.3 | — | — |
Frequently Asked Questions
Common questions about Aluminum chloride, answered from cross-validated data.
What is AlCl3?
Aluminum chloride is a stable, insulating metal halide widely utilized as a potent catalyst in organic chemical synthesis.
What is AlCl3 used for?
What is the band gap of AlCl3?
Is AlCl3 a metal, semiconductor, or insulator?
Is AlCl3 thermodynamically stable?
What is the crystal structure of AlCl3?
What is the density of AlCl3?
How many polymorphs of AlCl3 are known?
How is AlCl3 synthesized?
What elements does AlCl3 contain?
Where does the data for AlCl3 come from?
How It Compares
As a foundational inorganic compound, aluminum chloride serves as a benchmark for Lewis acid catalytic activity. While it exists as a singular entity in this context, its stability and well-documented structural diversity establish it as a primary reference point for understanding metal-halide interactions in industrial applications.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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