P3N5
phosphorus pentanitride · triphosphorus pentanitride
Phosphorus pentanitride is a stable, insulating binary compound of phosphorus and nitrogen with a diverse range of structural possibilities.
About phosphorus pentanitride
Phosphorus pentanitride is a binary compound composed of phosphorus and nitrogen that exists as a thermodynamically stable phase on the convex hull. Its electronic character as a wide-band-gap insulator makes it a subject of significant interest for high-performance dielectric and optoelectronic applications.
This material is characterized by a diverse structural landscape, with multiple reported configurations documented across various databases. Its inherent stability and insulating nature position it as a robust candidate for specialized technological components requiring chemical and electronic resilience.
Key Properties
Cross-validated computational properties for phosphorus pentanitride, aggregated across 3 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 P3N5. 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 P3N5, 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 | 3.85 | 0.0000 | -0.307 | — |
| — | — | 3.77 | 0.0000 | -0.523 | — |
| C2/c (No. 15) | monoclinic | 3.56 | 0.0000 | -9.571 | 2.76 |
| — | — | 3.79 | 0.0001 | -0.523 | — |
| Imm2 (No. 44) | orthorhombic | 2.81 | 0.0634 | -0.243 | — |
| Imm2 (No. 44) | orthorhombic | 2.60 | 0.0985 | -9.473 | 3.51 |
| — | — | 2.84 | 0.1001 | -0.423 | — |
| — | — | 0.78 | 0.3656 | -0.158 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 2.88 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.69 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 3.59 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.76 |
Applications
Where phosphorus pentanitride is used.
Frequently Asked Questions
Common questions about phosphorus pentanitride, answered from cross-validated data.
What is P3N5?
Phosphorus pentanitride is a stable, insulating binary compound of phosphorus and nitrogen with a diverse range of structural possibilities.
What is P3N5 used for?
What is the band gap of P3N5?
Is P3N5 a metal, semiconductor, or insulator?
Is P3N5 thermodynamically stable?
What is the crystal structure of P3N5?
What is the density of P3N5?
How many polymorphs of P3N5 are known?
What elements does P3N5 contain?
Where does the data for P3N5 come from?
How It Compares
As a distinct binary nitride, phosphorus pentanitride serves as a foundational reference point for phosphorus-nitrogen chemistry. Unlike more complex or unstable nitrides, its position on the convex hull highlights its reliability as a stable material for fundamental research and potential industrial integration.
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.
- 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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