P2S3
P2S3 is a semiconducting binary sulfide of phosphorus that is considered a promising candidate for experimental synthesis.
About P2S3
P2S3 is a binary phosphorus sulfide compound that functions as a semiconductor. Its electronic properties make it an intriguing subject for research into non-oxide chalcogenide materials, particularly where specific electronic band structures are required for device integration.
As a near-hull material, P2S3 is considered likely to be synthesizable under appropriate experimental conditions. The existence of multiple reported structures across databases underscores its complexity and the ongoing interest in mapping its phase space for potential technological utility.
Key Properties
Cross-validated computational properties for P2S3, 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 P2S3. 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 P2S3, 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. |
|---|---|---|---|---|---|
| — | — | 2.30 | 0.0035 | -0.428 | — |
| P21/c (No. 14) | monoclinic | 2.48 | 0.0114 | -8.619 | 2.04 |
| — | — | 2.17 | 0.0117 | -0.419 | — |
| P21/m (No. 11) | monoclinic | 2.21 | 0.0142 | -8.616 | 2.03 |
| P21/m (No. 11) | monoclinic | 1.82 | 0.0214 | -0.164 | — |
| P21/c (No. 14) | monoclinic | 2.59 | 0.0355 | -8.595 | 2.15 |
| Pmn21 (No. 31) | orthorhombic | 2.49 | 0.0569 | -8.574 | 0.42 |
| — | — | 0.00 | 0.2852 | -0.146 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 1.98 |
| Pm (No. 6) | monoclinic | — | — | — | 2.13 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.06 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.90 |
Applications
Where P2S3 is used.
Frequently Asked Questions
Common questions about P2S3, answered from cross-validated data.
What is P2S3?
P2S3 is a semiconducting binary sulfide of phosphorus that is considered a promising candidate for experimental synthesis.
What is P2S3 used for?
What is the band gap of P2S3?
Is P2S3 a metal, semiconductor, or insulator?
Is P2S3 thermodynamically stable?
What is the crystal structure of P2S3?
What is the density of P2S3?
How many polymorphs of P2S3 are known?
What elements does P2S3 contain?
Where does the data for P2S3 come from?
How It Compares
As a member of the phosphorus-sulfur system, P2S3 represents a distinct stoichiometry that occupies a unique position in the landscape of binary chalcogenides, serving as a critical reference point for understanding the structural diversity of phosphorus-rich sulfides.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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