H5NO
hydroxylamine · NH2OH
Hydroxylamine is a stable, insulating chemical compound widely used as a versatile reagent in the synthesis of organic and inorganic products.
About hydroxylamine
Hydroxylamine is a thermodynamically stable compound that functions as a wide-gap insulator. Its unique electronic structure makes it a highly reactive and essential chemical intermediate in various industrial processes.
Due to its ability to participate in diverse chemical reactions, this compound is widely utilized in the synthesis of pharmaceuticals, agrochemicals, and specialized polymers. Its stability profile allows for controlled handling in synthetic chemistry applications.
Key Properties
Cross-validated computational properties for hydroxylamine, 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 H5NO. 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 H5NO, 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. |
|---|---|---|---|---|---|
| P212121 (No. 19) | orthorhombic | 4.82 | 0.0000 | -0.600 | — |
| P212121 (No. 19) | orthorhombic | 4.82 | 0.0000 | -0.600 | — |
| Pbca (No. 61) | orthorhombic | 4.70 | 0.0490 | -5.063 | 1.08 |
| P212121 (No. 19) | orthorhombic | 4.81 | 0.0528 | -5.059 | 1.02 |
| P212121 (No. 19) | orthorhombic | 4.58 | 0.0776 | -5.034 | 0.94 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.91 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.94 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.96 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.95 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.92 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.90 |
| P212121 (No. 19) | orthorhombic | — | — | — | 0.95 |
Applications
Where hydroxylamine is used.
Frequently Asked Questions
Common questions about hydroxylamine, answered from cross-validated data.
What is H5NO?
Hydroxylamine is a stable, insulating chemical compound widely used as a versatile reagent in the synthesis of organic and inorganic products.
What is H5NO used for?
What is the band gap of H5NO?
Is H5NO a metal, semiconductor, or insulator?
Is H5NO thermodynamically stable?
What is the crystal structure of H5NO?
How many polymorphs of H5NO are known?
What elements does H5NO contain?
Where does the data for H5NO come from?
How It Compares
As a distinct chemical entity, hydroxylamine serves as a foundational building block in nitrogen-based chemistry, offering unique reactivity profiles that are essential for specialized synthetic pathways where high-purity precursors are required.
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)
- 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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