PBr
PBr is a semiconducting phosphorus bromide compound that exists as a thermodynamically unstable phase.
About PBr
PBr is a binary phosphorus-bromine compound characterized by its semiconducting electronic nature. Due to its position above the thermodynamic hull, it is considered an unstable phase that generally requires specific conditions to exist or be observed in a laboratory setting.
Despite its instability, the material has garnered significant interest in computational materials science, as evidenced by the large number of reported structural configurations across various databases. It serves as a key subject for studying the complex phase space of phosphorus-halide systems.
Key Properties
Cross-validated computational properties for PBr, 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 PBr. 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 PBr, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.79 | 0.0773 | -0.156 | — |
| P-1 (No. 2) | triclinic | 0.59 | 0.0854 | -0.148 | — |
| P-1 (No. 2) | triclinic | 1.40 | 0.2530 | -3.798 | 2.30 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 1.0952 | 0.862 | — |
| — | — | 0.00 | 1.1083 | 0.608 | — |
| — | — | 0.00 | 1.1110 | 0.611 | — |
| — | — | 0.00 | 1.1169 | 0.617 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 1.1838 | 0.950 | — |
| — | — | 0.00 | 1.2870 | 0.787 | — |
| — | — | 0.00 | 1.3078 | 0.807 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 1.3330 | -2.718 | 4.53 |
| P4mm (No. 99) | tetragonal | 1.57 | 1.3480 | 1.115 | — |
Applications
Where PBr is used.
Frequently Asked Questions
Common questions about PBr, answered from cross-validated data.
What is PBr?
PBr is a semiconducting phosphorus bromide compound that exists as a thermodynamically unstable phase.
What is PBr used for?
What is the band gap of PBr?
Is PBr a metal, semiconductor, or insulator?
Is PBr thermodynamically stable?
What is the crystal structure of PBr?
How many polymorphs of PBr are known?
What elements does PBr contain?
Where does the data for PBr come from?
How It Compares
As a unique binary phosphorus-bromine phase, PBr represents a distinct structural arrangement within its chemical family, serving as a primary reference point for understanding the limitations of stability in similar halogenated phosphorus compounds.
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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