BiBr3
Bismuth tribromide · Bismuth(III) bromide
Bismuth tribromide is a stable, semiconducting bismuth halide widely used as a reagent and catalyst in chemical synthesis.
About Bismuth tribromide
Bismuth tribromide is a stable inorganic halide that exhibits semiconducting electronic properties. Its structural versatility is evidenced by the extensive collection of reported crystal structures, highlighting its significance in solid-state chemistry and materials research.
Due to its unique chemical reactivity, this compound serves as a valuable reagent in various synthetic pathways. It is frequently employed in laboratory settings to facilitate complex transformations, leveraging the distinct electronic character of the bismuth-bromine bond.
Key Properties
Cross-validated computational properties for Bismuth tribromide, 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 BiBr3. 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 BiBr3, 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. |
|---|---|---|---|---|---|
| — | — | 3.10 | 0.0000 | -1.011 | — |
| P21/c (No. 14) | monoclinic | 2.88 | 0.0000 | -3.373 | 4.31 |
| C2/m (No. 12) | monoclinic | 2.69 | 0.0000 | -0.748 | — |
| — | — | 2.93 | 0.0001 | -1.011 | — |
| P21/c (No. 14) | monoclinic | 2.69 | 0.0001 | -0.748 | — |
| P21/c (No. 14) | monoclinic | 2.87 | 0.0003 | -3.372 | 4.92 |
| C2/m (No. 12) | monoclinic | 2.84 | 0.0023 | -3.370 | 4.96 |
| — | — | 2.85 | 0.0081 | -1.003 | — |
| P21/c (No. 14) | monoclinic | 2.31 | 0.0211 | -0.727 | — |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0617 | -3.311 | 5.08 |
| — | — | 2.53 | 0.0658 | -0.945 | — |
| — | — | 2.88 | 0.0799 | -0.931 | — |
Applications
Where Bismuth tribromide is used.
Frequently Asked Questions
Common questions about Bismuth tribromide, answered from cross-validated data.
What is BiBr3?
Bismuth tribromide is a stable, semiconducting bismuth halide widely used as a reagent and catalyst in chemical synthesis.
What is BiBr3 used for?
What is the band gap of BiBr3?
Is BiBr3 a metal, semiconductor, or insulator?
Is BiBr3 thermodynamically stable?
What is the crystal structure of BiBr3?
What is the density of BiBr3?
How many polymorphs of BiBr3 are known?
What elements does BiBr3 contain?
Where does the data for BiBr3 come from?
How It Compares
As a prominent member of the bismuth halide family, this compound is recognized for its thermodynamic stability on the convex hull. It represents a foundational material for understanding the structural and electronic trends within heavy metal halide systems.
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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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