PbF3
PbF3 is a thermodynamically stable semiconducting lead fluoride compound characterized by a diverse range of documented structural forms.
About PbF3
PbF3 is a semiconducting inorganic compound composed of lead and fluorine. As a thermodynamically stable material residing on the convex hull, it represents a robust phase within its chemical system, offering a reliable structural foundation for further investigation. Its electronic character positions it as a subject of interest for researchers exploring specialized semiconductor applications. The compound is notable for its significant data richness, with numerous documented structural configurations across multiple databases, reflecting its prominence in computational materials science. This extensive cataloging allows for a deep understanding of its atomic arrangements and potential physical behaviors.
Key Properties
Cross-validated computational properties for PbF3, 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 PbF3. 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 PbF3, 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. |
|---|---|---|---|---|---|
| P42/mcm (No. 132) | tetragonal | 1.91 | 0.0000 | -4.806 | 6.93 |
| P42/mcm (No. 132) | tetragonal | 1.84 | 0.0000 | -2.203 | — |
| — | — | 1.76 | 0.0000 | -2.393 | — |
| P42/mcm (No. 132) | tetragonal | 1.93 | 0.0110 | -2.192 | — |
| — | — | 0.00 | 0.3738 | -2.019 | — |
| — | — | 0.00 | 0.3818 | -2.011 | — |
| — | — | 0.00 | 0.4015 | -1.992 | — |
| — | — | 0.00 | 0.4687 | -1.924 | — |
| P-1 (No. 2) | triclinic | — | — | — | 9.41 |
| P1 (No. 1) | triclinic | — | — | — | 8.81 |
| P-1 (No. 2) | triclinic | — | — | — | 5.61 |
| P-1 (No. 2) | triclinic | — | — | — | 7.29 |
Applications
Where PbF3 is used.
Frequently Asked Questions
Common questions about PbF3, answered from cross-validated data.
What is PbF3?
PbF3 is a thermodynamically stable semiconducting lead fluoride compound characterized by a diverse range of documented structural forms.
What is PbF3 used for?
What is the band gap of PbF3?
Is PbF3 a metal, semiconductor, or insulator?
Is PbF3 thermodynamically stable?
What is the crystal structure of PbF3?
What is the density of PbF3?
How many polymorphs of PbF3 are known?
What elements does PbF3 contain?
Where does the data for PbF3 come from?
How It Compares
As a unique entry in its chemical class, PbF3 serves as a primary reference point for lead-fluoride systems. Its stability and semiconducting nature distinguish it as a foundational material, providing a baseline for evaluating the structural and electronic trends of related metal-fluoride compounds.
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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