PNO
PNO is a stable, wide-band-gap insulating compound composed of phosphorus, nitrogen, and oxygen.
About PNO
PNO is a distinct inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of phosphorus, nitrogen, and oxygen atoms. Its inherent stability makes it a subject of significant interest for researchers investigating fundamental chemical bonding and structural diversity in ternary systems.
With numerous reported structures across major databases, PNO demonstrates a rich structural landscape that invites further exploration. Its wide-band-gap profile suggests potential utility in applications requiring dielectric properties or specialized electronic insulation, positioning it as a noteworthy candidate for future experimental synthesis and characterization.
Key Properties
Cross-validated computational properties for PNO, 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 PNO. 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 PNO, 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. |
|---|---|---|---|---|---|
| I212121 (No. 24) | orthorhombic | 5.30 | 0.0000 | -1.161 | — |
| Cc (No. 9) | monoclinic | 5.25 | 0.0025 | -1.159 | — |
| Cc (No. 9) | monoclinic | 5.04 | 0.0093 | -1.152 | — |
| P32 (No. 145) | trigonal | 5.64 | 0.0154 | -1.146 | — |
| P1 (No. 1) | triclinic | 5.15 | 0.0161 | -1.145 | — |
| — | — | 4.48 | 0.0507 | -1.319 | — |
| I212121 (No. 24) | orthorhombic | 5.12 | 0.0615 | -7.593 | 2.72 |
| Cc (No. 9) | monoclinic | 5.08 | 0.0625 | -7.592 | 2.69 |
| P1 (No. 1) | triclinic | 4.92 | 0.0769 | -7.578 | 2.72 |
| Cc (No. 9) | monoclinic | 4.73 | 0.0936 | -7.561 | 2.76 |
| P32 (No. 145) | trigonal | 5.14 | 0.1006 | -7.554 | 2.90 |
| Cc (No. 9) | monoclinic | 3.99 | 0.1279 | -7.527 | 2.77 |
Applications
Where PNO is used.
Frequently Asked Questions
Common questions about PNO, answered from cross-validated data.
What is PNO?
PNO is a stable, wide-band-gap insulating compound composed of phosphorus, nitrogen, and oxygen.
What is PNO used for?
What is the band gap of PNO?
Is PNO a metal, semiconductor, or insulator?
Is PNO thermodynamically stable?
What is the crystal structure of PNO?
What is the density of PNO?
How many polymorphs of PNO are known?
What elements does PNO contain?
Where does the data for PNO come from?
How It Compares
As a unique ternary compound, PNO occupies a specialized niche within inorganic chemistry. While it does not share its immediate class with other listed materials, its status as a thermodynamically stable phase distinguishes it as a reliable building block for exploring complex chemical architectures.
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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