P4S5
P4S5 is a semiconducting phosphorus sulfide compound that is theoretically stable enough to be synthesized for material science studies.
About P4S5
P4S5 is a binary phosphorus sulfide compound that exhibits semiconducting electronic properties. As a near-hull material, it occupies a significant position in the landscape of phosphorus-sulfur chemistry, suggesting it is a viable target for experimental synthesis and characterization.
Its existence within a cluster of reported structural configurations highlights its importance for researchers investigating complex chalcogenide systems. Understanding its stability and electronic behavior provides essential insights into the broader family of phosphorus-based semiconductors.
Key Properties
Cross-validated computational properties for P4S5, aggregated across 5 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 P4S5. 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 P4S5, 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. |
|---|---|---|---|---|---|
| — | — | 2.37 | 0.0000 | -0.425 | — |
| P21/m (No. 11) | monoclinic | 2.23 | 0.0000 | -0.178 | — |
| P21 (No. 4) | monoclinic | 2.23 | 0.0037 | -0.175 | — |
| P21 (No. 4) | monoclinic | 2.48 | 0.0055 | -8.654 | 2.01 |
| — | — | 2.35 | 0.0128 | -0.412 | — |
| P21/m (No. 11) | monoclinic | 2.53 | 0.0221 | -8.637 | 2.10 |
| P21 (No. 4) | monoclinic | — | — | — | 1.73 |
| P21 (No. 4) | monoclinic | — | — | — | 1.70 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.81 |
| P21 (No. 4) | monoclinic | — | — | — | 1.77 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.78 |
| P21/m (No. 11) | monoclinic | — | — | — | 1.85 |
Applications
Where P4S5 is used.
Frequently Asked Questions
Common questions about P4S5, answered from cross-validated data.
What is P4S5?
P4S5 is a semiconducting phosphorus sulfide compound that is theoretically stable enough to be synthesized for material science studies.
What is P4S5 used for?
What is the band gap of P4S5?
Is P4S5 a metal, semiconductor, or insulator?
Is P4S5 thermodynamically stable?
What is the crystal structure of P4S5?
How many polymorphs of P4S5 are known?
What elements does P4S5 contain?
Where does the data for P4S5 come from?
How It Compares
As a distinct member of the phosphorus sulfide family, P4S5 serves as a critical reference point for understanding the structural diversity of binary chalcogenides. Its near-hull stability indicates that it represents a unique phase that bridges the gap between more common phosphorus sulfides, offering a specific electronic profile for potential specialized applications.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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.
- 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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