P4Se3
tetraphosphorus triselenide · phosphorus sesquiselenide
P4Se3 is a semiconducting phosphorus-selenium compound that is recognized as a stable, synthesizable material for advanced chemical research.
About tetraphosphorus triselenide
Tetraphosphorus triselenide is a distinct inorganic compound composed of phosphorus and selenium. It exhibits semiconducting electronic behavior, making it a subject of interest for specialized material science research and structural investigations.
Due to its position near the thermodynamic hull, this material is considered likely synthesizable. Its structural complexity is highlighted by the significant number of reported configurations across various databases, underscoring its role as a notable subject for experimental and computational study.
Key Properties
Cross-validated computational properties for tetraphosphorus triselenide, 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 P4Se3. 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 P4Se3, 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. |
|---|---|---|---|---|---|
| — | — | 2.06 | 0.0000 | -0.197 | — |
| — | — | 2.11 | 0.0013 | -0.196 | — |
| Pnma (No. 62) | orthorhombic | 2.17 | 0.0127 | -11.342 | 2.53 |
| Pnma (No. 62) | orthorhombic | 2.16 | 0.0150 | -11.340 | 2.54 |
| — | — | 0.00 | 0.2379 | 0.040 | — |
| P4mm (No. 99) | tetragonal | — | — | — | 5.63 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.21 |
| Cmm2 (No. 35) | orthorhombic | — | — | — | 3.73 |
| Cm (No. 8) | monoclinic | — | — | — | 3.82 |
| Pm (No. 6) | monoclinic | — | — | — | 3.57 |
| P4mm (No. 99) | tetragonal | — | — | — | 5.54 |
| P1 (No. 1) | triclinic | — | — | — | 6.13 |
Applications
Where tetraphosphorus triselenide is used.
Frequently Asked Questions
Common questions about tetraphosphorus triselenide, answered from cross-validated data.
What is P4Se3?
P4Se3 is a semiconducting phosphorus-selenium compound that is recognized as a stable, synthesizable material for advanced chemical research.
What is P4Se3 used for?
What is the band gap of P4Se3?
Is P4Se3 a metal, semiconductor, or insulator?
Is P4Se3 thermodynamically stable?
What is the crystal structure of P4Se3?
What is the density of P4Se3?
How many polymorphs of P4Se3 are known?
What elements does P4Se3 contain?
Where does the data for P4Se3 come from?
How It Compares
As a unique binary phosphorus-selenium compound, P4Se3 occupies a specialized niche in materials chemistry. It serves as a fundamental reference point for understanding the bonding and structural diversity possible within phosphorus-chalcogen systems.
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)
- 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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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