BBr3
Boron tribromide · Boron bromide
Boron tribromide is a stable, insulating inorganic compound primarily used as a strong Lewis acid in chemical synthesis and semiconductor manufacturing.
About Boron tribromide
Boron tribromide is a significant inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. It serves as a vital reagent in organic synthesis, particularly valued for its potent Lewis acidity in various catalytic and transformative processes.
Due to its unique chemical properties, this compound is widely utilized in the semiconductor industry and as a precursor for specialized chemical manufacturing. Its stability on the convex hull underscores its reliability as a foundational material in industrial chemical applications.
Key Properties
Cross-validated computational properties for Boron tribromide, 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 BBr3. 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 BBr3, 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. |
|---|---|---|---|---|---|
| — | — | 3.87 | 0.0000 | -0.762 | — |
| P63/m (No. 176) | hexagonal | 3.84 | 0.0000 | -3.825 | 3.16 |
| P1 (No. 1) | triclinic | 3.47 | 0.0000 | -0.495 | — |
| — | — | 3.81 | 0.0018 | -0.761 | — |
| — | — | 3.86 | 0.0047 | -0.758 | — |
| P63/m (No. 176) | hexagonal | 3.69 | 0.0142 | -0.481 | — |
| Cm (No. 8) | monoclinic | 3.19 | 0.0207 | -0.475 | — |
| P-62m (No. 189) | hexagonal | 3.32 | 0.0373 | -0.458 | — |
| — | — | 3.67 | 0.0759 | -0.687 | — |
| — | — | 3.41 | 0.0798 | -0.683 | — |
| — | — | 0.00 | 1.0054 | 0.243 | — |
| — | — | 0.00 | 1.5214 | 0.759 | — |
Applications
Where Boron tribromide is used.
Frequently Asked Questions
Common questions about Boron tribromide, answered from cross-validated data.
What is BBr3?
Boron tribromide is a stable, insulating inorganic compound primarily used as a strong Lewis acid in chemical synthesis and semiconductor manufacturing.
What is BBr3 used for?
What is the band gap of BBr3?
Is BBr3 a metal, semiconductor, or insulator?
Is BBr3 thermodynamically stable?
What is the crystal structure of BBr3?
What is the density of BBr3?
How many polymorphs of BBr3 are known?
What elements does BBr3 contain?
Where does the data for BBr3 come from?
How It Compares
As a prominent member of the boron trihalide family, boron tribromide functions as a powerful Lewis acid, often demonstrating higher reactivity in specific cleavage reactions compared to its lighter halogenated counterparts.
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)
- 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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