BiBr
bismuth monobromide
BiBr is a metastable semiconducting bismuth bromide compound known for its extensive structural variety in research databases.
About bismuth monobromide
Bismuth monobromide is a semiconducting inorganic compound characterized by its metastable nature. As a member of the bismuth halide family, it exhibits complex structural behavior, with a significant number of reported configurations across various databases. Its electronic character makes it a subject of interest for fundamental studies in solid-state chemistry.
This compound is primarily utilized in specialized research settings where the phase stability and electronic properties of bismuth-based halides are investigated. Its potential utility lies in the exploration of unconventional semiconducting materials that could offer unique pathways for future electronic or optical applications.
Key Properties
Cross-validated computational properties for bismuth monobromide, aggregated across 5 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 BiBr. 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 BiBr, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.72 | 0.0128 | -0.486 | — |
| C2/m (No. 12) | monoclinic | 0.79 | 0.0387 | -3.506 | 6.52 |
| — | — | 0.56 | 0.0435 | -0.630 | — |
| — | — | 0.00 | 0.2279 | -0.446 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.2376 | -0.261 | — |
| — | — | 0.00 | 0.3612 | -0.313 | — |
| — | — | 0.00 | 0.3914 | -0.282 | — |
| — | — | 0.00 | 0.6090 | -0.065 | — |
| — | — | 0.00 | 0.6371 | -0.037 | — |
| — | — | 0.00 | 0.7118 | 0.038 | — |
| — | — | 0.00 | 0.7932 | 0.119 | — |
| — | — | 0.00 | 0.9297 | 0.256 | — |
Applications
Where bismuth monobromide is used.
Frequently Asked Questions
Common questions about bismuth monobromide, answered from cross-validated data.
What is BiBr?
BiBr is a metastable semiconducting bismuth bromide compound known for its extensive structural variety in research databases.
What is BiBr used for?
What is the band gap of BiBr?
Is BiBr a metal, semiconductor, or insulator?
Is BiBr thermodynamically stable?
What is the crystal structure of BiBr?
How many polymorphs of BiBr are known?
What elements does BiBr contain?
Where does the data for BiBr come from?
How It Compares
As a distinct bismuth-based halide, BiBr occupies a niche position in materials science, serving as a primary example of structural metastability within the bismuth-halogen system. Unlike more common, highly stable bismuth halides, this compound provides essential insights into the structural complexity and phase transitions that define this class of materials.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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