AlBr3
Aluminum bromide · Aluminium tribromide
Aluminum bromide is a stable, insulating chemical compound widely used as a powerful catalyst in organic synthesis and industrial manufacturing.
About Aluminum bromide
Aluminum bromide is a highly reactive, thermodynamically stable inorganic compound that exists as a wide-gap insulator. Its chemical behavior is defined by its strong Lewis acidity, making it a critical component in various industrial processes where halogenation or polymerization is required.
Due to its significant structural diversity and well-documented stability, this compound serves as a fundamental building block in chemical research. It is primarily utilized as a catalyst in organic synthesis, particularly in Friedel-Crafts reactions, where its electronic properties facilitate complex molecular transformations.
Key Properties
Cross-validated computational properties for Aluminum bromide, 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 AlBr3. 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 AlBr3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.10 | 0.0000 | -3.682 | 3.14 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.15 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P-62m (No. 189) | — | — | — | — | — |
| C2221 (No. 20) | Orthorhombic | — | — | — | 4.63 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 3.20 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 7.17 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.28 |
| Cc (No. 9) | Monoclinic | — | — | — | 3.54 |
| P1 (No. 1) | Triclinic | — | — | — | 5.64 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.34 |
Applications
Where Aluminum bromide is used.
Frequently Asked Questions
Common questions about Aluminum bromide, answered from cross-validated data.
What is AlBr3?
Aluminum bromide is a stable, insulating chemical compound widely used as a powerful catalyst in organic synthesis and industrial manufacturing.
What is AlBr3 used for?
What is the band gap of AlBr3?
Is AlBr3 a metal, semiconductor, or insulator?
Is AlBr3 thermodynamically stable?
What is the crystal structure of AlBr3?
What is the density of AlBr3?
How many polymorphs of AlBr3 are known?
What elements does AlBr3 contain?
Where does the data for AlBr3 come from?
How It Compares
As a prominent halide, aluminum bromide stands as a cornerstone of its chemical class, serving as a versatile and reliable reagent for synthetic chemistry. Its established stability and well-characterized structural profile make it a preferred choice for industrial applications requiring potent Lewis acid catalysis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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