P2S3
phosphorus trisulfide · diphosphorus trisulfide
Phosphorus trisulfide is a binary inorganic compound composed of phosphorus and sulfur. It is primarily utilized as a chemical intermediate in the synthesis of various organophosphorus compounds and specialized materials.
PS
Overview
Key Properties
Cross-validated computational properties for phosphorus trisulfide, 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.
2.29–2.51 eV
Range across DFT structures
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.
0.011 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
4 databases, 9 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.51 | 0.0114 | -8.619 | 2.04 |
| P21/m (No. 11) | monoclinic | 2.29 | 0.0142 | -8.616 | 2.03 |
| P21/c (No. 14) | monoclinic | 2.46 | 0.0355 | -8.595 | 2.15 |
| Pmn21 (No. 31) | orthorhombic | 2.49 | 0.0569 | -8.574 | 0.42 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 2.61 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.04 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.13 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.06 |
| No. 0 | unknown | — | — | — | 0.35 |
| P21/m (No. 11) | Monoclinic | — | — | — | 1.93 |
| Immm (No. 71) | Orthorhombic | — | — | — | 3.97 |
| P21/m (No. 11) | Monoclinic | — | — | — | 1.90 |
Uses
Applications
Where phosphorus trisulfide is used.
chemical synthesislaboratory reagentproduction of organophosphorus derivatives
Reference
Frequently Asked Questions
Common questions about phosphorus trisulfide, answered from cross-validated data.
What is P2S3?
Phosphorus trisulfide is a binary inorganic compound composed of phosphorus and sulfur. It is primarily utilized as a chemical intermediate in the synthesis of various organophosphorus compounds and specialized materials.
More questions
What is P2S3 used for?
phosphorus trisulfide (P2S3) is used in chemical synthesis, laboratory reagent, and production of organophosphorus derivatives.
What is the band gap of P2S3?
phosphorus trisulfide (P2S3) has a DFT-computed band gap of 2.29–2.51 eV across 18 reported structures.
Is P2S3 a metal, semiconductor, or insulator?
With a band gap up to 2.51 eV it is a semiconductor.
Is P2S3 thermodynamically stable?
phosphorus trisulfide (P2S3) has a lowest energy above hull of 0.011 eV/atom (near hull (likely stable)).
What is the crystal structure of P2S3?
The lowest-energy reported polymorph of phosphorus trisulfide (P2S3) is monoclinic symmetry, space group P21/c (No. 14).
What is the density of P2S3?
The computed density of the ground-state structure of phosphorus trisulfide (P2S3) is 2.04 g/cm³.
How many polymorphs of P2S3 are known?
18 structures of P2S3 are reported across 4 databases, spanning 9 distinct space groups.
What elements does P2S3 contain?
phosphorus trisulfide (P2S3) contains P and S (2 elements).
Where does the data for P2S3 come from?
P2S3 data is cross-referenced from materials_project, mpaloe, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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