BrF5
Bromine pentafluoride · Bromine(V) fluoride
Bromine pentafluoride is a stable, highly reactive interhalogen compound primarily utilized as a powerful fluorinating agent and oxidizer.
About Bromine pentafluoride
Bromine pentafluoride is a potent interhalogen compound characterized by its insulating electronic nature. As a thermodynamically stable species situated on the convex hull, it represents a robust chemical configuration within the halogen-fluoride family.
This compound is widely recognized for its high reactivity, making it a critical reagent in industrial and laboratory settings. Its ability to serve as a powerful fluorinating agent and oxidizer stems from the distinct chemical environment provided by the bromine-fluorine bonding arrangement.
Key Properties
Cross-validated computational properties for Bromine pentafluoride, 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.
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 BrF5. 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 BrF5, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 3.45 | 0.0000 | -3.195 | 3.28 |
| Cmc21 (No. 36) | orthorhombic | 3.17 | 0.0000 | -0.955 | — |
| Cmc21 (No. 36) | orthorhombic | 3.17 | 0.0000 | -0.955 | — |
| — | — | 2.83 | 0.0000 | -1.260 | — |
| — | — | 2.36 | 0.1840 | -1.076 | — |
| Immm (No. 71) | orthorhombic | — | — | — | 5.20 |
| Cm (No. 8) | monoclinic | — | — | — | 4.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.82 |
| Cm (No. 8) | monoclinic | — | — | — | 4.23 |
| Immm (No. 71) | orthorhombic | — | — | — | 4.06 |
| P1 (No. 1) | triclinic | — | — | — | 4.21 |
| Cm (No. 8) | monoclinic | — | — | — | 6.05 |
Applications
Where Bromine pentafluoride is used.
Frequently Asked Questions
Common questions about Bromine pentafluoride, answered from cross-validated data.
What is BrF5?
Bromine pentafluoride is a stable, highly reactive interhalogen compound primarily utilized as a powerful fluorinating agent and oxidizer.
What is BrF5 used for?
What is the band gap of BrF5?
Is BrF5 a metal, semiconductor, or insulator?
Is BrF5 thermodynamically stable?
What is the crystal structure of BrF5?
What is the density of BrF5?
How many polymorphs of BrF5 are known?
What elements does BrF5 contain?
Where does the data for BrF5 come from?
How It Compares
As a standalone representative of its class in this context, bromine pentafluoride serves as a benchmark for high-reactivity interhalogen chemistry, demonstrating the stability and chemical utility inherent to fully fluorinated bromine species.
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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