PBr7
PBr7 is a stable, semiconducting phosphorus bromide compound characterized by its well-defined structural properties.
About PBr7
PBr7 is a distinct inorganic compound composed of phosphorus and bromine. As a thermodynamically stable material residing on the convex hull, it represents a well-defined state of matter within its chemical system. Its electronic character is defined as semiconducting, making it an interesting subject for fundamental solid-state research. With multiple reported structures across various databases, it is a data-rich compound that offers significant insight into phosphorus-halogen bonding environments. This material serves as a key reference point for understanding the phase stability and electronic properties of complex phosphorus halides. Its existence as a stable phase suggests potential for specialized applications where specific semiconducting behaviors are required in halide-based systems.
Key Properties
Cross-validated computational properties for PBr7, 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 PBr7. 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 PBr7, 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. |
|---|---|---|---|---|---|
| — | — | 1.35 | 0.0000 | -0.563 | — |
| Pnma (No. 62) | orthorhombic | 1.30 | 0.0000 | -0.211 | — |
| Pnma (No. 62) | orthorhombic | 1.22 | 0.0000 | -2.830 | 3.51 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.31 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.39 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.60 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.44 |
Applications
Where PBr7 is used.
Frequently Asked Questions
Common questions about PBr7, answered from cross-validated data.
What is PBr7?
PBr7 is a stable, semiconducting phosphorus bromide compound characterized by its well-defined structural properties.
What is PBr7 used for?
What is the band gap of PBr7?
Is PBr7 a metal, semiconductor, or insulator?
Is PBr7 thermodynamically stable?
What is the crystal structure of PBr7?
How many polymorphs of PBr7 are known?
What elements does PBr7 contain?
Where does the data for PBr7 come from?
How It Compares
As a unique inorganic compound, PBr7 stands as a distinct entity within the landscape of phosphorus halides, serving as a primary reference for stable, semiconducting phases in this chemical family.
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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