PbBrF
PbBrF is a stable, semiconducting lead halide compound characterized by its structural diversity and potential for electronic applications.
About PbBrF
PbBrF is a distinct inorganic compound composed of lead, bromine, and fluorine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural configuration within its chemical family.
Exhibiting semiconducting electronic characteristics, this compound is of significant interest for researchers investigating specialized electronic materials. Its structural diversity is highlighted by numerous reported configurations across major materials databases.
Key Properties
Cross-validated computational properties for PbBrF, 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 PbBrF. 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 PbBrF, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 2.95 | 0.0000 | -1.783 | — |
| — | — | 2.83 | 0.0000 | -1.911 | — |
| P4/nmm (No. 129) | tetragonal | 2.94 | 0.0001 | -1.783 | — |
| — | — | 3.18 | 0.0363 | -1.875 | — |
| P4/nmm (No. 129) | tetragonal | 2.62 | 0.1732 | -4.235 | 7.57 |
| P-1 (No. 2) | triclinic | — | — | — | 5.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.25 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.51 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.39 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.06 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 7.67 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.88 |
Applications
Where PbBrF is used.
Frequently Asked Questions
Common questions about PbBrF, answered from cross-validated data.
What is PbBrF?
PbBrF is a stable, semiconducting lead halide compound characterized by its structural diversity and potential for electronic applications.
What is PbBrF used for?
What is the band gap of PbBrF?
Is PbBrF a metal, semiconductor, or insulator?
Is PbBrF thermodynamically stable?
What is the crystal structure of PbBrF?
How many polymorphs of PbBrF are known?
What elements does PbBrF contain?
Where does the data for PbBrF come from?
How It Compares
As a unique lead-based halide, PbBrF serves as a key representative for exploring the interplay between heavy metal cations and mixed-halide anions, providing a stable baseline for understanding the electronic behavior of complex lead-halide systems.
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)
- 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)
- 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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