P2S7
P2S7 is a thermodynamically stable, semiconducting phosphorus sulfide compound.
About P2S7
P2S7 is a phosphorus-sulfur compound that exists as a thermodynamically stable phase on the convex hull. As a semiconducting material, it represents a distinct chemical composition within the phosphorus sulfide family, characterized by its ability to maintain structural integrity across various reported configurations. Its electronic properties make it a subject of interest for fundamental studies in chalcogenide chemistry. The material is notable for its structural diversity, with multiple reported configurations documented across major materials databases. This richness in structural data underscores its importance in understanding the bonding behaviors and phase stability of phosphorus-rich sulfides.
Key Properties
Cross-validated computational properties for P2S7, 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 P2S7. 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 P2S7, 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 | 2.41 | 0.0000 | -8.423 | 2.00 |
| — | — | 2.07 | 0.0000 | -0.395 | — |
| P-1 (No. 2) | triclinic | 1.75 | 0.0000 | -0.140 | — |
| P-1 (No. 2) | triclinic | 1.89 | 0.0017 | -8.422 | 2.04 |
| — | — | 1.89 | 0.0037 | -0.392 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.01 |
| P-1 (No. 2) | triclinic | — | — | — | 1.97 |
| P-1 (No. 2) | triclinic | — | — | — | 1.94 |
Frequently Asked Questions
Common questions about P2S7, answered from cross-validated data.
What is P2S7?
P2S7 is a thermodynamically stable, semiconducting phosphorus sulfide compound.
What is the band gap of P2S7?
Is P2S7 a metal, semiconductor, or insulator?
Is P2S7 thermodynamically stable?
What is the crystal structure of P2S7?
How many polymorphs of P2S7 are known?
What elements does P2S7 contain?
Where does the data for P2S7 come from?
How It Compares
As a member of the phosphorus sulfide family, P2S7 occupies a unique position due to its high thermodynamic stability. While many binary sulfides in this class exhibit varying degrees of volatility or structural complexity, this compound stands out for its consistent presence on the convex hull, serving as a reliable reference point for researchers investigating the electronic and structural landscape of phosphorus-sulfur systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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