PH6NO2
PH6NO2 is a metastable, insulating compound containing phosphorus, nitrogen, oxygen, and hydrogen atoms.
About PH6NO2
PH6NO2 is a complex, metastable compound composed of phosphorus, hydrogen, nitrogen, and oxygen. Its electronic character is defined by a wide-band-gap, classifying it as an insulator with distinct potential for specialized chemical applications.
Due to its metastable nature, this material is of significant interest for researchers investigating structural phase transitions and stability in multi-element systems. It represents a unique entry in chemical databases, offering a platform for studying unconventional bonding environments.
Key Properties
Cross-validated computational properties for PH6NO2, 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 PH6NO2. 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 PH6NO2, 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. |
|---|---|---|---|---|---|
| Cmme (No. 67) | orthorhombic | 5.17 | 0.0180 | -0.789 | — |
| — | — | 5.18 | 0.0267 | -0.928 | — |
| Cmme (No. 67) | orthorhombic | 5.07 | 0.0328 | -5.334 | 1.54 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.55 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.54 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.60 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.60 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.59 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.62 |
| Cmme (No. 67) | orthorhombic | — | — | — | 1.61 |
Frequently Asked Questions
Common questions about PH6NO2, answered from cross-validated data.
What is PH6NO2?
PH6NO2 is a metastable, insulating compound containing phosphorus, nitrogen, oxygen, and hydrogen atoms.
What is the band gap of PH6NO2?
Is PH6NO2 a metal, semiconductor, or insulator?
Is PH6NO2 thermodynamically stable?
What is the crystal structure of PH6NO2?
How many polymorphs of PH6NO2 are known?
What elements does PH6NO2 contain?
Where does the data for PH6NO2 come from?
How It Compares
As a unique, unclassified material, PH6NO2 serves as an independent subject of study within the broader landscape of phosphorus-based compounds, providing a distinct structural profile that differentiates it from more common, highly stable inorganic oxides or nitrides.
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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