SnPS3
SnPS3 is a stable, semiconducting material composed of tin, phosphorus, and sulfur that is frequently studied for its structural and electronic characteristics.
About SnPS3
SnPS3 is a semiconducting compound composed of tin, phosphorus, and sulfur. As a thermodynamically stable material located on the convex hull, it exhibits robust structural integrity, making it a subject of significant interest for researchers investigating new electronic materials.
Its presence across multiple structural databases highlights its versatility and the variety of ways it can be synthesized. This compound serves as a valuable platform for studying the interplay between its constituent elements in complex lattice arrangements.
Key Properties
Cross-validated computational properties for SnPS3, 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 SnPS3. 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 SnPS3, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 2.12 | 0.0000 | -11.977 | 3.32 |
| Pc (No. 7) | monoclinic | 1.94 | 0.0000 | -0.421 | — |
| — | — | 1.77 | 0.0000 | -0.584 | — |
| P21/c (No. 14) | monoclinic | 1.73 | 0.0010 | -0.420 | — |
| P21/c (No. 14) | monoclinic | 1.75 | 0.0070 | -11.970 | 3.37 |
| R-3 (No. 148) | trigonal | 1.21 | 0.0456 | -11.932 | 3.03 |
| C2/m (No. 12) | monoclinic | 0.98 | 0.0457 | -11.932 | 3.02 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.02 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.14 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.07 |
| R-3 (No. 148) | trigonal | — | — | — | 3.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.60 |
Applications
Where SnPS3 is used.
Frequently Asked Questions
Common questions about SnPS3, answered from cross-validated data.
What is SnPS3?
SnPS3 is a stable, semiconducting material composed of tin, phosphorus, and sulfur that is frequently studied for its structural and electronic characteristics.
What is SnPS3 used for?
What is the band gap of SnPS3?
Is SnPS3 a metal, semiconductor, or insulator?
Is SnPS3 thermodynamically stable?
What is the crystal structure of SnPS3?
How many polymorphs of SnPS3 are known?
What elements does SnPS3 contain?
Where does the data for SnPS3 come from?
How It Compares
As a distinct semiconducting material, SnPS3 occupies a unique position in the landscape of metal phosphorus trisulfides. It stands out for its thermodynamic stability, which provides a reliable foundation for exploring its electronic properties compared to less stable or more volatile members of similar chalcogenide families.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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