SnPbS3
SnPbS3 is a semiconducting ternary lead chalcogenide that is theoretically stable and holds potential for thermoelectric applications.
About SnPbS3
SnPbS3 is a semiconducting material within the lead chalcogenide family. Its composition suggests a complex structural arrangement that bridges the properties of tin and lead-based sulfides, making it a subject of interest for researchers investigating new thermoelectric materials.
As a near-hull stable compound, it is considered a promising candidate for experimental synthesis. Its electronic character positions it within the broader class of chalcogenides, which are widely recognized for their potential to convert heat into electricity efficiently.
Key Properties
Cross-validated computational properties for SnPbS3, 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 SnPbS3. 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 SnPbS3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.88 | 0.0000 | -0.528 | — |
| — | — | 1.04 | 0.0064 | -0.628 | — |
| Pnma (No. 62) | orthorhombic | 1.09 | 0.0071 | -4.759 | 5.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.76 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.67 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.56 |
Applications
Where SnPbS3 is used.
Frequently Asked Questions
Common questions about SnPbS3, answered from cross-validated data.
What is SnPbS3?
SnPbS3 is a semiconducting ternary lead chalcogenide that is theoretically stable and holds potential for thermoelectric applications.
What is SnPbS3 used for?
What is the band gap of SnPbS3?
Is SnPbS3 a metal, semiconductor, or insulator?
Is SnPbS3 thermodynamically stable?
What is the crystal structure of SnPbS3?
How many polymorphs of SnPbS3 are known?
What elements does SnPbS3 contain?
Where does the data for SnPbS3 come from?
How It Compares
Within the lead chalcogenide thermoelectrics class.
Within the diverse family of lead chalcogenides, SnPbS3 occupies a unique niche compared to simpler binary systems like PbS or PbSe. While binary lead sulfides are foundational, the inclusion of tin in this ternary structure allows for potential tuning of electronic and thermal transport properties that are not accessible in pure lead-based compounds.
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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