P2Se5
P2Se5 is a metastable semiconducting compound composed of phosphorus and selenium.
About P2Se5
P2Se5 is a phosphorus-based chalcogenide characterized by its semiconducting electronic nature. As a metastable compound, it represents a unique phase within the phosphorus-selenium system, offering a distinct structural configuration that differs from more common binary phosphides or selenides.
This material is of significant interest in solid-state chemistry due to its structural diversity, with multiple reported configurations documented across material databases. Its metastable state makes it a subject of fundamental study for understanding phase transitions and the synthesis of complex chalcogenide frameworks.
Key Properties
Cross-validated computational properties for P2Se5, 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 P2Se5. 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 P2Se5, 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 | 1.33 | 0.0282 | -12.826 | 3.72 |
| — | — | 1.36 | 0.0312 | -0.085 | — |
| — | — | 1.39 | 0.0344 | -0.082 | — |
| P21/c (No. 14) | monoclinic | 1.05 | 0.0367 | 0.011 | — |
| P21/c (No. 14) | monoclinic | 1.05 | 0.0369 | 0.011 | — |
| — | — | 1.34 | 0.0411 | -0.075 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.79 |
| Pm (No. 6) | monoclinic | — | — | — | 3.01 |
| P2/m (No. 10) | monoclinic | — | — | — | 6.11 |
| Pm (No. 6) | monoclinic | — | — | — | 4.07 |
| Cm (No. 8) | monoclinic | — | — | — | 6.16 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.44 |
Applications
Where P2Se5 is used.
Frequently Asked Questions
Common questions about P2Se5, answered from cross-validated data.
What is P2Se5?
P2Se5 is a metastable semiconducting compound composed of phosphorus and selenium.
What is P2Se5 used for?
What is the band gap of P2Se5?
Is P2Se5 a metal, semiconductor, or insulator?
Is P2Se5 thermodynamically stable?
What is the crystal structure of P2Se5?
What is the density of P2Se5?
How many polymorphs of P2Se5 are known?
What elements does P2Se5 contain?
Where does the data for P2Se5 come from?
How It Compares
As a specialized binary chalcogenide, P2Se5 occupies a niche position in material science where its metastable nature distinguishes it from more thermodynamically robust phosphorus-selenium compounds, necessitating precise control during synthesis to stabilize its specific structural form.
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.
- 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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