PbSe2
PbSe2 is a metastable, metallic lead-selenium compound frequently studied for its complex structural properties within the lead chalcogenide family.
About PbSe2
PbSe2 is a metastable lead chalcogenide that stands out within its class due to its distinct metallic electronic character. Unlike many of its semiconducting counterparts, this compound exhibits a lack of a band gap, making it a subject of significant interest for fundamental studies in condensed matter physics and materials science.
Given its status as a metastable phase, PbSe2 is frequently analyzed to understand the structural diversity of lead-selenium systems. With a wealth of reported structures across multiple databases, it serves as a critical reference point for researchers investigating the phase stability and electronic behavior of heavy metal chalcogenides.
Key Properties
Cross-validated computational properties for PbSe2, aggregated across 4 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 PbSe2. 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 PbSe2, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 0.01 | 0.0395 | -0.358 | — |
| — | — | 0.00 | 0.0416 | -0.339 | — |
| — | — | 0.50 | 0.0422 | -0.338 | — |
| I4/mcm (No. 140) | tetragonal | 0.00 | 0.0437 | -28.707 | 7.41 |
| — | — | 0.25 | 0.0474 | -0.333 | — |
| — | — | 0.00 | 0.0515 | -0.329 | — |
| — | — | 0.50 | 0.0861 | -0.294 | — |
| — | — | 0.00 | 0.1032 | -0.277 | — |
| — | — | 0.00 | 0.1069 | -0.273 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1661 | -0.231 | — |
| — | — | 0.00 | 0.2153 | -0.165 | — |
| — | — | 0.00 | 0.2806 | -0.100 | — |
Applications
Where PbSe2 is used.
Frequently Asked Questions
Common questions about PbSe2, answered from cross-validated data.
What is PbSe2?
PbSe2 is a metastable, metallic lead-selenium compound frequently studied for its complex structural properties within the lead chalcogenide family.
What is PbSe2 used for?
What is the band gap of PbSe2?
Is PbSe2 a metal, semiconductor, or insulator?
Is PbSe2 thermodynamically stable?
What is the crystal structure of PbSe2?
How many polymorphs of PbSe2 are known?
What elements does PbSe2 contain?
Where does the data for PbSe2 come from?
How It Compares
Within the lead chalcogenide thermoelectrics class.
While most lead chalcogenides like PbS and PbSe are well-known narrow-gap semiconductors, PbSe2 distinguishes itself through its metallic nature and metastable state. It occupies a more complex structural space compared to the simpler binary stoichiometries found in the broader Pb-Se and Pb-S families, offering a different electronic profile than the standard thermoelectric materials.
Related Compounds
Other Lead Chalcogenide Thermoelectrics in the database.
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.
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