H3NO
H3NO is a metastable, insulating compound composed of hydrogen, nitrogen, and oxygen atoms.
About H3NO
H3NO is a hydrogen-nitrogen-oxygen compound characterized by its wide-band-gap insulating electronic nature. Due to its position above the thermodynamic hull, it is considered a metastable species that requires specific conditions for stabilization.
Despite its inherent instability, the compound is of significant interest to researchers studying high-energy density materials and complex molecular bonding. Its structural diversity is evidenced by multiple reported configurations across various crystallographic databases.
Key Properties
Cross-validated computational properties for H3NO, aggregated across 4 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 H3NO. 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 H3NO, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.42 | 0.2767 | -5.298 | 0.93 |
| P212121 (No. 19) | orthorhombic | 3.89 | 0.3792 | -0.301 | — |
| P21 (No. 4) | monoclinic | 3.84 | 0.4384 | -5.136 | 1.40 |
| P1 (No. 1) | triclinic | 0.29 | 0.8770 | -4.697 | 0.94 |
| P1 (No. 1) | triclinic | — | — | 0.000 | — |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.41 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.43 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.39 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.39 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.38 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.38 |
| P212121 (No. 19) | orthorhombic | — | — | — | 1.40 |
Applications
Where H3NO is used.
Frequently Asked Questions
Common questions about H3NO, answered from cross-validated data.
What is H3NO?
H3NO is a metastable, insulating compound composed of hydrogen, nitrogen, and oxygen atoms.
What is H3NO used for?
What is the band gap of H3NO?
Is H3NO a metal, semiconductor, or insulator?
Is H3NO thermodynamically stable?
What is the crystal structure of H3NO?
How many polymorphs of H3NO are known?
What elements does H3NO contain?
Where does the data for H3NO come from?
How It Compares
As a unique hydrogen-nitrogen-oxygen system, H3NO serves as a distinct case study within its chemical class, representing an intriguing example of a metastable insulating material that challenges conventional synthesis pathways.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- 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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