PbF3
Lead trifluoride is a rare inorganic compound containing lead in a high oxidation state. It is primarily studied in the context of advanced materials research and specialized chemical synthesis.
FPb
Overview
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.
1.91 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
111
3 databases, 22 space groups
Crystallography
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 | -18.680 | 6.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.22 |
| Pm (No. 6) | Monoclinic | — | — | — | 6.84 |
| P4mm (No. 99) | Tetragonal | — | — | — | 6.33 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.49 |
| P1 (No. 1) | Triclinic | — | — | — | 10.59 |
| Aea2 (No. 41) | Orthorhombic | — | — | — | 7.73 |
| P1 (No. 1) | Triclinic | — | — | — | 8.81 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.10 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.60 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.96 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.76 |
Uses
Applications
Where PbF3 is used.
Materials science researchChemical synthesis studies
Reference
Frequently Asked Questions
Common questions about PbF3, answered from cross-validated data.
What is PbF3?
Lead trifluoride is a rare inorganic compound containing lead in a high oxidation state. It is primarily studied in the context of advanced materials research and specialized chemical synthesis.
More questions
What is PbF3 used for?
PbF3 is used in materials science research and chemical synthesis studies.
What is the band gap of PbF3?
PbF3 has a DFT-computed band gap of 1.91 eV across 111 reported structures.
Is PbF3 a metal, semiconductor, or insulator?
With a band gap up to 1.91 eV it is a semiconductor.
Is PbF3 thermodynamically stable?
Yes — PbF3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PbF3?
The lowest-energy reported polymorph of PbF3 is tetragonal symmetry, space group P42/mcm (No. 132).
What is the density of PbF3?
The computed density of the ground-state structure of PbF3 is 6.93 g/cm³.
How many polymorphs of PbF3 are known?
111 structures of PbF3 are reported across 3 databases, spanning 22 distinct space groups.
What elements does PbF3 contain?
PbF3 contains F and Pb (2 elements).
Where does the data for PbF3 come from?
PbF3 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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