PS
PS is a metastable, semiconducting compound composed of phosphorus and sulfur that is primarily studied for its structural diversity.
About PS
PS is a binary phosphorus sulfide compound that exhibits semiconducting electronic behavior. As a metastable material, it represents a unique phase within the phosphorus-sulfur system, offering distinct structural configurations that have been captured across multiple experimental and computational databases.
Its existence as a metastable phase makes it a subject of interest for researchers studying phase transitions and material synthesis under non-equilibrium conditions. The material's electronic profile suggests potential utility in specialized semiconductor research where specific band structures are required.
Key Properties
Cross-validated computational properties for PS, 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 PS. 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 PS, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.93 | 0.0022 | -0.163 | — |
| — | — | 2.13 | 0.0196 | -0.397 | — |
| C2/c (No. 15) | monoclinic | 2.52 | 0.0265 | -8.669 | 2.07 |
| — | — | 0.00 | 0.5733 | 0.157 | — |
| — | — | 0.00 | 0.5735 | 0.157 | — |
| — | — | 0.00 | 0.7501 | 0.334 | — |
| — | — | 0.00 | 0.9233 | 0.507 | — |
| — | — | 0.00 | 0.9615 | 0.545 | — |
| — | — | 0.00 | 0.9638 | 0.547 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.16 |
| P-1 (No. 2) | triclinic | — | — | — | 2.78 |
| P-1 (No. 2) | triclinic | — | — | — | 1.84 |
Applications
Where PS is used.
Frequently Asked Questions
Common questions about PS, answered from cross-validated data.
What is PS?
PS is a metastable, semiconducting compound composed of phosphorus and sulfur that is primarily studied for its structural diversity.
What is PS used for?
What is the band gap of PS?
Is PS a metal, semiconductor, or insulator?
Is PS thermodynamically stable?
What is the crystal structure of PS?
How many polymorphs of PS are known?
What elements does PS contain?
Where does the data for PS come from?
How It Compares
As a binary phosphorus sulfide, PS occupies a niche position in the landscape of chalcogenide materials. Without established structural siblings in this specific context, it serves as a fundamental reference point for understanding the diverse bonding arrangements possible between phosphorus and sulfur atoms.
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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