PbS2
PbS2 is a thermodynamically stable semiconducting lead chalcogenide used in materials science research for its thermoelectric potential.
About PbS2
PbS2 is a semiconducting lead chalcogenide that occupies a stable position on the thermodynamic convex hull. Its structural integrity and electronic properties make it a subject of significant interest within the broader family of lead-based chalcogenide materials, which are widely investigated for their potential in energy conversion technologies.
As a material characterized by extensive structural data, PbS2 represents a well-documented phase in solid-state chemistry. It plays a vital role in understanding the complex phase space of lead and sulfur combinations, contributing to the fundamental knowledge required for developing advanced thermoelectric devices.
Key Properties
Cross-validated computational properties for PbS2, 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 PbS2. 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 PbS2, 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 | 0.08 | 0.0000 | -4.618 | 6.31 |
| — | — | 0.00 | 0.0000 | -0.495 | — |
| — | — | 0.00 | 0.0001 | -0.495 | — |
| — | — | 0.83 | 0.0001 | -0.495 | — |
| — | — | 0.26 | 0.0110 | -0.484 | — |
| — | — | 0.00 | 0.0119 | -0.483 | — |
| — | — | 0.76 | 0.0285 | -0.467 | — |
| I4/mcm (No. 140) | tetragonal | 0.33 | 0.0356 | -0.408 | — |
| — | — | 0.00 | 0.0950 | -0.400 | — |
| C2/m (No. 12) | monoclinic | 0.30 | 0.1315 | -0.312 | — |
| — | — | 0.00 | 0.1699 | -0.325 | — |
| — | — | 0.00 | 0.2699 | -0.225 | — |
Applications
Where PbS2 is used.
Frequently Asked Questions
Common questions about PbS2, answered from cross-validated data.
What is PbS2?
PbS2 is a thermodynamically stable semiconducting lead chalcogenide used in materials science research for its thermoelectric potential.
What is PbS2 used for?
What is the band gap of PbS2?
Is PbS2 a metal, semiconductor, or insulator?
Is PbS2 thermodynamically stable?
What is the crystal structure of PbS2?
What is the density of PbS2?
How many polymorphs of PbS2 are known?
What elements does PbS2 contain?
Where does the data for PbS2 come from?
How It Compares
Within the lead chalcogenide thermoelectrics class.
Within the class of lead chalcogenides, PbS2 offers a distinct structural configuration compared to the more commonly encountered PbS. While PbS is a prototypical thermoelectric material, PbS2 provides a different stoichiometry that expands the compositional landscape of the group, standing alongside complex variants like CdPbS2 in the study of lead-based semiconductor systems.
Related Compounds
Other Lead Chalcogenide Thermoelectrics in the database.
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)
- 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)
- 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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