BBr
BBr is a semiconducting boron-bromide compound that is considered a viable candidate for synthesis due to its proximity to the thermodynamic stability limit.
About BBr
BBr is a semiconducting binary compound composed of boron and bromine. Its position near the thermodynamic hull suggests that it is a viable candidate for experimental synthesis and further characterization in materials science research. The material is notable for its high structural diversity, with a vast number of reported configurations across multiple databases, indicating a complex energy landscape. This structural richness makes it a compelling subject for researchers investigating the fundamental bonding behaviors of boron-based halides. Its potential for synthesis opens pathways for exploring novel semiconducting properties that could be leveraged in specialized electronic or chemical applications.
Key Properties
Cross-validated computational properties for BBr, aggregated across 6 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 BBr. 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 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 | 0.65 | 0.8525 | 0.522 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.9993 | 0.669 | — |
| — | — | 0.31 | 1.9175 | 1.409 | — |
| — | — | 0.42 | 1.9175 | 1.409 | — |
| — | — | 0.93 | 2.0231 | 1.515 | — |
| — | — | 0.00 | 2.0474 | 1.539 | — |
| — | — | 0.00 | 2.2356 | 1.727 | — |
| — | — | 0.00 | 2.2585 | 1.750 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.41 |
| P1 (No. 1) | triclinic | — | — | — | 7.07 |
| P1 (No. 1) | triclinic | — | — | — | 3.59 |
Applications
Where BBr is used.
Frequently Asked Questions
Common questions about BBr, answered from cross-validated data.
What is BBr?
BBr is a semiconducting boron-bromide compound that is considered a viable candidate for synthesis due to its proximity to the thermodynamic stability limit.
What is BBr used for?
What is the band gap of BBr?
Is BBr a metal, semiconductor, or insulator?
Is BBr thermodynamically stable?
What is the crystal structure of BBr?
What is the density of BBr?
How many polymorphs of BBr are known?
What elements does BBr contain?
Where does the data for BBr come from?
Related Research
How It Compares
As a unique binary boron-bromide species, BBr occupies a distinct position in materials research. While it lacks direct structural siblings in this specific class, its status as a near-hull material distinguishes it from more volatile or unstable boron derivatives, positioning it as a primary target for those studying the limits of stable boron-halogen bonding.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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