BBr3
Boron tribromide · Boron bromide
Boron tribromide is a colorless, fuming liquid compound that reacts vigorously with water. It is primarily utilized in chemical synthesis as a reagent for the cleavage of ethers and as a catalyst in various organic reactions.
BBr
Overview
Key Properties
Cross-validated computational properties for Boron tribromide, aggregated across 3 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.
3.83 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 11 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P63/m (No. 176) | hexagonal | 3.83 | 0.0000 | -3.825 | 3.16 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.67 |
| Cm (No. 8) | — | — | — | — | — |
| P1 (No. 1) | — | — | — | — | — |
| P-62m (No. 189) | — | — | — | — | — |
| P6322 (No. 182) | Hexagonal | — | — | — | 5.13 |
| P6322 (No. 182) | Hexagonal | — | — | — | 3.88 |
| P6322 (No. 182) | Hexagonal | — | — | — | 7.78 |
| P63/m (No. 176) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.81 |
| P4mm (No. 99) | Tetragonal | — | — | — | 4.03 |
| P4mm (No. 99) | Tetragonal | — | — | — | 2.96 |
Uses
Applications
Where Boron tribromide is used.
Organic synthesisSemiconductor dopingPharmaceutical manufacturingChemical vapor deposition
Reference
Frequently Asked Questions
Common questions about Boron tribromide, answered from cross-validated data.
What is BBr3?
Boron tribromide is a colorless, fuming liquid compound that reacts vigorously with water. It is primarily utilized in chemical synthesis as a reagent for the cleavage of ethers and as a catalyst in various organic reactions.
More questions
What is BBr3 used for?
Boron tribromide (BBr3) is used in organic synthesis, semiconductor doping, pharmaceutical manufacturing, and chemical vapor deposition.
What is the band gap of BBr3?
Boron tribromide (BBr3) has a DFT-computed band gap of 3.83 eV across 23 reported structures.
Is BBr3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.83 eV it is an insulator / wide-band-gap material.
Is BBr3 thermodynamically stable?
Yes — Boron tribromide (BBr3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BBr3?
The lowest-energy reported polymorph of Boron tribromide (BBr3) is hexagonal symmetry, space group P63/m (No. 176).
What is the density of BBr3?
The computed density of the ground-state structure of Boron tribromide (BBr3) is 3.16 g/cm³.
How many polymorphs of BBr3 are known?
23 structures of BBr3 are reported across 3 databases, spanning 11 distinct space groups.
What elements does BBr3 contain?
Boron tribromide (BBr3) contains B and Br (2 elements).
Where does the data for BBr3 come from?
BBr3 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
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