PBr5
Phosphorus pentabromide · Phosphorus(V) bromide
Phosphorus pentabromide is a stable, semiconducting phosphorus-bromine compound used primarily as a reagent in synthetic organic chemistry.
About Phosphorus pentabromide
Phosphorus pentabromide is a distinct phosphorus halide that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an interesting subject for structural analysis, supported by a significant body of reported experimental and computational data.
This compound serves as a reactive reagent in synthetic chemistry, particularly in the transformation of organic functional groups. Its stability and well-characterized structural profile allow it to function as a reliable chemical intermediate in various laboratory applications.
Key Properties
Cross-validated computational properties for Phosphorus pentabromide, aggregated across 3 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 PBr5. 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 PBr5, 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. |
|---|---|---|---|---|---|
| — | — | 1.79 | 0.0000 | -0.641 | — |
| Pbcm (No. 57) | orthorhombic | 1.74 | 0.0000 | -0.278 | — |
| Pbcm (No. 57) | orthorhombic | 1.62 | 0.0000 | -3.048 | 3.37 |
| — | — | 0.46 | 0.1112 | -0.530 | — |
| — | — | 0.84 | 0.1401 | -0.501 | — |
| — | — | 0.67 | 0.1526 | -0.489 | — |
| Pmm2 (No. 25) | orthorhombic | 0.54 | 0.2492 | -0.028 | — |
| Pbcm (No. 57) | orthorhombic | — | — | — | 3.21 |
| Pbcm (No. 57) | orthorhombic | — | — | — | 3.25 |
| Pbcm (No. 57) | orthorhombic | — | — | — | 3.63 |
| P1 (No. 1) | triclinic | — | — | — | 4.86 |
| P1 (No. 1) | triclinic | — | — | — | 3.26 |
Applications
Where Phosphorus pentabromide is used.
Frequently Asked Questions
Common questions about Phosphorus pentabromide, answered from cross-validated data.
What is PBr5?
Phosphorus pentabromide is a stable, semiconducting phosphorus-bromine compound used primarily as a reagent in synthetic organic chemistry.
What is PBr5 used for?
What is the band gap of PBr5?
Is PBr5 a metal, semiconductor, or insulator?
Is PBr5 thermodynamically stable?
What is the crystal structure of PBr5?
How many polymorphs of PBr5 are known?
What elements does PBr5 contain?
Where does the data for PBr5 come from?
How It Compares
As a standalone member of the phosphorus halide family in this context, phosphorus pentabromide represents a key reference point for understanding the bonding and structural trends of higher-valency phosphorus compounds.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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