P4N6O
P4N6O is a thermodynamically stable, wide-band-gap insulating compound composed of phosphorus, nitrogen, and oxygen.
About P4N6O
P4N6O is a phosphorus-based oxynitride 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 interest for researchers investigating stable dielectric materials and specialized inorganic frameworks. The compound is characterized by a notable structural diversity, with multiple reported configurations across crystallographic databases. This variety suggests a complex bonding environment that warrants further exploration for high-performance applications. Because of its stability, it serves as a robust candidate for fundamental studies into the interplay between phosphorus, nitrogen, and oxygen in solid-state systems.
Key Properties
Cross-validated computational properties for P4N6O, 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 P4N6O. 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 P4N6O, 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. |
|---|---|---|---|---|---|
| — | — | 4.65 | 0.0000 | -0.776 | — |
| — | — | 4.55 | 0.0003 | -0.775 | — |
| Pnnm (No. 58) | orthorhombic | 4.60 | 0.0026 | -0.537 | — |
| Pnnm (No. 58) | orthorhombic | 4.35 | 0.1735 | -7.560 | 2.61 |
| Pc (No. 7) | monoclinic | 4.16 | 0.1849 | -7.549 | 2.55 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.54 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.72 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 2.60 |
Applications
Where P4N6O is used.
Frequently Asked Questions
Common questions about P4N6O, answered from cross-validated data.
What is P4N6O?
P4N6O is a thermodynamically stable, wide-band-gap insulating compound composed of phosphorus, nitrogen, and oxygen.
What is P4N6O used for?
What is the band gap of P4N6O?
Is P4N6O a metal, semiconductor, or insulator?
Is P4N6O thermodynamically stable?
What is the crystal structure of P4N6O?
How many polymorphs of P4N6O are known?
What elements does P4N6O contain?
Where does the data for P4N6O come from?
How It Compares
As a unique inorganic compound, P4N6O represents a distinct structural arrangement within the broader field of phosphorus oxynitrides. While it lacks direct structural siblings in this specific dataset, its position on the convex hull highlights its significance as a stable, well-defined material that provides a benchmark for evaluating the properties of similar non-oxide ceramic 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)
- 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.
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