PbI2
Lead(II) iodide · Lead iodide
Lead(II) iodide is a stable, semiconducting inorganic compound primarily used in the development of radiation detectors and optical materials.
About Lead(II) iodide
Lead(II) iodide is a thermodynamically stable compound that functions as a semiconductor. It is widely recognized for its high density and effective atomic number, which make it a favorable candidate for capturing high-energy radiation. The material is typically synthesized as a bright yellow powder or crystalline solid, valued for its optoelectronic properties in various solid-state applications. Its stability on the convex hull ensures it remains a reliable subject for structural research and device engineering.
Key Properties
Cross-validated computational properties for Lead(II) iodide, 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 PbI2. 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 PbI2, 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. |
|---|---|---|---|---|---|
| — | — | 2.46 | 0.0000 | -0.781 | — |
| P63mc (No. 186) | hexagonal | 2.45 | 0.0000 | -3.175 | 5.70 |
| P-3m1 (No. 164) | trigonal | 2.24 | 0.0000 | -0.660 | — |
| P63mc (No. 186) | hexagonal | 2.25 | 0.0003 | -0.660 | — |
| P63mc (No. 186) | hexagonal | 2.26 | 0.0004 | -0.660 | — |
| P3m1 (No. 156) | trigonal | 2.25 | 0.0004 | -0.660 | — |
| R-3m (No. 166) | trigonal | 2.26 | 0.0006 | -0.660 | — |
| P3m1 (No. 156) | trigonal | 2.31 | 0.0007 | -0.660 | — |
| R-3m (No. 166) | trigonal | 2.37 | 0.0008 | -3.175 | 5.61 |
| P63mc (No. 186) | hexagonal | 2.40 | 0.0008 | -3.175 | 5.64 |
| P3m1 (No. 156) | trigonal | 2.28 | 0.0008 | -0.659 | — |
| P3m1 (No. 156) | trigonal | 2.28 | 0.0008 | -3.175 | 5.63 |
Applications
Where Lead(II) iodide is used.
Frequently Asked Questions
Common questions about Lead(II) iodide, answered from cross-validated data.
What is PbI2?
Lead(II) iodide is a stable, semiconducting inorganic compound primarily used in the development of radiation detectors and optical materials.
What is PbI2 used for?
What is the band gap of PbI2?
Is PbI2 a metal, semiconductor, or insulator?
Is PbI2 thermodynamically stable?
What is the crystal structure of PbI2?
How many polymorphs of PbI2 are known?
What elements does PbI2 contain?
Where does the data for PbI2 come from?
How It Compares
As a prominent metal halide semiconductor, lead(II) iodide serves as a foundational material for studying heavy-metal-based optoelectronic systems. It is frequently utilized as a benchmark for developing high-performance radiation detectors and remains one of the most extensively characterized compounds within its 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)
- 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)
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