PbIF
PbIF is a semiconducting lead-based halide compound that is considered a promising candidate for experimental synthesis.
About PbIF
PbIF is a semiconducting inorganic compound containing lead, iodine, and fluorine. Its electronic character suggests potential utility in light-sensitive applications, while its status as a near-hull material indicates it is a viable target for experimental synthesis and structural characterization.
Given the presence of multiple reported structures across databases, this compound represents a notable subject for solid-state research. Its unique combination of heavy metal cations and mixed halides provides a distinct platform for investigating structural phase stability and electronic transport properties.
Key Properties
Cross-validated computational properties for PbIF, 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 PbIF. 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 PbIF, 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 | 2.01 | 0.0000 | -1.598 | — |
| — | — | 1.83 | 0.0249 | -1.694 | — |
| — | — | 2.80 | 0.0381 | -1.681 | — |
| — | — | 1.82 | 0.0476 | -1.672 | — |
| P4/nmm (No. 129) | tetragonal | 2.08 | 0.1478 | -4.037 | 6.91 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.7999 | -0.798 | — |
| P4mm (No. 99) | tetragonal | 0.64 | 1.1203 | -0.478 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 7.42 |
| P-1 (No. 2) | triclinic | — | — | — | 4.49 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 7.42 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.32 |
| Pmm2 (No. 25) | orthorhombic | — | — | — | 4.65 |
Applications
Where PbIF is used.
Frequently Asked Questions
Common questions about PbIF, answered from cross-validated data.
What is PbIF?
PbIF is a semiconducting lead-based halide compound that is considered a promising candidate for experimental synthesis.
What is PbIF used for?
What is the band gap of PbIF?
Is PbIF a metal, semiconductor, or insulator?
Is PbIF thermodynamically stable?
What is the crystal structure of PbIF?
How many polymorphs of PbIF are known?
What elements does PbIF contain?
Where does the data for PbIF come from?
How It Compares
As a lead-based mixed halide, PbIF occupies a specialized niche in materials science, serving as a foundational example of how combining different halide anions can influence the stability and semiconducting behavior of lead-based frameworks.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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