BBr
Boron monobromide is a transient chemical species containing boron and bromine. It is primarily studied in specialized laboratory settings for its role in fundamental chemical research and gas-phase reaction kinetics.
BBr
Overview
Key Properties
Cross-validated computational properties for BBr, aggregated across 4 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.
1.23 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.
0.009 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
202
4 databases, 29 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BBr, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.23 | 0.0089 | -4.768 | 2.85 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.47 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.02 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.92 |
| P1 (No. 1) | Triclinic | — | — | — | 3.52 |
| P1 (No. 1) | Triclinic | — | — | — | 3.87 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.60 |
| P1 (No. 1) | Triclinic | — | — | — | 3.86 |
| P1 (No. 1) | Triclinic | — | — | — | 3.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.27 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.51 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.00 |
Uses
Applications
Where BBr is used.
Fundamental chemical researchGas-phase reaction studies
Reference
Frequently Asked Questions
Common questions about BBr, answered from cross-validated data.
What is BBr?
Boron monobromide is a transient chemical species containing boron and bromine. It is primarily studied in specialized laboratory settings for its role in fundamental chemical research and gas-phase reaction kinetics.
More questions
What is BBr used for?
BBr is used in fundamental chemical research and gas-phase reaction studies.
What is the band gap of BBr?
BBr has a DFT-computed band gap of 1.23 eV across 202 reported structures.
Is BBr a metal, semiconductor, or insulator?
With a band gap up to 1.23 eV it is a semiconductor.
Is BBr thermodynamically stable?
BBr has a lowest energy above hull of 0.009 eV/atom (near hull (likely stable)).
What is the crystal structure of BBr?
The lowest-energy reported polymorph of BBr is triclinic symmetry, space group P1 (No. 1).
What is the density of BBr?
The computed density of the ground-state structure of BBr is 2.85 g/cm³.
How many polymorphs of BBr are known?
202 structures of BBr are reported across 4 databases, spanning 29 distinct space groups.
What elements does BBr contain?
BBr contains B and Br (2 elements).
Where does the data for BBr come from?
BBr data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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