BiBr3
Bismuth tribromide · Bismuth(III) bromide
Bismuth tribromide is a chemical compound consisting of bismuth and bromine that typically appears as a crystalline solid. It is primarily utilized as a reagent in organic synthesis and as a catalyst in various chemical transformations.
BiBr
Overview
Key Properties
Cross-validated computational properties for Bismuth tribromide, 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.
2.52–2.88 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
40
4 databases, 9 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.88 | 0.0000 | -3.373 | 4.31 |
| P21/c (No. 14) | monoclinic | 2.87 | 0.0003 | -3.372 | 4.92 |
| C2/m (No. 12) | monoclinic | 2.87 | 0.0023 | -3.370 | 4.96 |
| P21/c (No. 14) | monoclinic | 2.52 | 0.0617 | -3.311 | 5.08 |
| P21/c (No. 14) | Monoclinic | — | — | — | 4.31 |
| P-62m (No. 189) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 5.30 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.61 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.69 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.09 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.08 |
| P21/c (No. 14) | Monoclinic | — | — | — | 5.30 |
Uses
Applications
Where Bismuth tribromide is used.
Organic synthesisChemical catalysisLaboratory reagent
Reference
Frequently Asked Questions
Common questions about Bismuth tribromide, answered from cross-validated data.
What is BiBr3?
Bismuth tribromide is a chemical compound consisting of bismuth and bromine that typically appears as a crystalline solid. It is primarily utilized as a reagent in organic synthesis and as a catalyst in various chemical transformations.
More questions
What is BiBr3 used for?
Bismuth tribromide (BiBr3) is used in organic synthesis, chemical catalysis, and laboratory reagent.
What is the band gap of BiBr3?
Bismuth tribromide (BiBr3) has a DFT-computed band gap of 2.52–2.88 eV across 40 reported structures.
Is BiBr3 a metal, semiconductor, or insulator?
With a band gap up to 2.88 eV it is a semiconductor.
Is BiBr3 thermodynamically stable?
Yes — Bismuth tribromide (BiBr3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BiBr3?
The lowest-energy reported polymorph of Bismuth tribromide (BiBr3) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BiBr3?
The computed density of the ground-state structure of Bismuth tribromide (BiBr3) is 4.31 g/cm³.
How many polymorphs of BiBr3 are known?
40 structures of BiBr3 are reported across 4 databases, spanning 9 distinct space groups.
What elements does BiBr3 contain?
Bismuth tribromide (BiBr3) contains Bi and Br (2 elements).
Where does the data for BiBr3 come from?
BiBr3 data is cross-referenced from materials_project, mpaloe, jarvis, nomad.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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