P4S3
Tetraphosphorus trisulfide · Phosphorus sesquisulfide
Tetraphosphorus trisulfide is a stable, semiconducting molecular compound primarily used as a key ingredient in the production of strike-anywhere matches.
About Tetraphosphorus trisulfide
Tetraphosphorus trisulfide is a molecular compound composed of phosphorus and sulfur. It is recognized for its thermodynamic stability, existing on the convex hull, which makes it a reliable material for specialized chemical applications. Its semiconducting electronic character further distinguishes its physical properties in solid-state chemistry.
This compound is widely utilized in industrial processes where its unique reactivity is required. Given its status as a well-documented material with multiple reported structures across various databases, it serves as a foundational example of phosphorus-sulfur chemistry in both academic and applied research settings.
Key Properties
Cross-validated computational properties for Tetraphosphorus trisulfide, aggregated across 6 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 P4S3. 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 P4S3, 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 | 2.87 | 0.0000 | -8.742 | 1.94 |
| — | — | 2.67 | 0.0000 | -0.406 | — |
| Pnma (No. 62) | orthorhombic | 2.31 | 0.0000 | -0.148 | — |
| — | — | 2.60 | 0.0021 | -0.404 | — |
| Pnma (No. 62) | orthorhombic | 2.88 | 0.0031 | -8.739 | 1.94 |
| Pnma (No. 62) | orthorhombic | — | — | 0.001 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.57 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.55 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.15 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.60 |
Applications
Where Tetraphosphorus trisulfide is used.
Frequently Asked Questions
Common questions about Tetraphosphorus trisulfide, answered from cross-validated data.
What is P4S3?
Tetraphosphorus trisulfide is a stable, semiconducting molecular compound primarily used as a key ingredient in the production of strike-anywhere matches.
What is P4S3 used for?
What is the band gap of P4S3?
Is P4S3 a metal, semiconductor, or insulator?
Is P4S3 thermodynamically stable?
What is the crystal structure of P4S3?
What is the density of P4S3?
How many polymorphs of P4S3 are known?
What elements does P4S3 contain?
Where does the data for P4S3 come from?
How It Compares
As a distinct molecular solid, tetraphosphorus trisulfide occupies a unique position in the landscape of phosphorus-sulfur compounds. Unlike more complex or unstable binary systems, it stands out for its robust thermodynamic stability and well-defined structural characteristics, making it the primary choice for applications requiring consistent chemical behavior.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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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