H3NO
Hydroxylamine · Azanol, Oxammonium
Hydroxylamine is a reactive inorganic compound that serves as a versatile chemical intermediate. It is widely utilized in industrial processes for the synthesis of various organic compounds and as a specialized reducing agent.
HNO
Overview
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.
0.29–3.78 eV
Range across DFT structures
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.
0.206 eV/atom
Best (lowest) across sources
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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
4 databases, 3 space groups
Crystallography
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 | 0.2058 | -5.370 | 0.93 |
| P21 (No. 4) | monoclinic | 3.78 | 0.3676 | -5.208 | 1.40 |
| P1 (No. 1) | triclinic | 0.29 | 0.8062 | -4.770 | 0.94 |
| P1 (No. 1) | — | — | — | — | — |
| P212121 (No. 19) | — | — | — | — | — |
| — | — | — | — | — | 1.04 |
| — | — | — | — | — | 1.04 |
Uses
Applications
Where Hydroxylamine is used.
Production of caprolactam for nylon manufacturingSynthesis of pharmaceuticalsRubber chemical productionSemiconductor cleaning agentsPhotographic chemical development
Reference
Frequently Asked Questions
Common questions about Hydroxylamine, answered from cross-validated data.
What is H3NO?
Hydroxylamine is a reactive inorganic compound that serves as a versatile chemical intermediate. It is widely utilized in industrial processes for the synthesis of various organic compounds and as a specialized reducing agent.
More questions
What is H3NO used for?
Hydroxylamine (H3NO) is used in production of caprolactam for nylon manufacturing, synthesis of pharmaceuticals, rubber chemical production, semiconductor cleaning agents, and photographic chemical development.
What is the band gap of H3NO?
Hydroxylamine (H3NO) has a DFT-computed band gap of 0.29–3.78 eV across 7 reported structures.
Is H3NO a metal, semiconductor, or insulator?
With a wide band gap up to 3.78 eV it is an insulator / wide-band-gap material.
Is H3NO thermodynamically stable?
Hydroxylamine (H3NO) has a lowest energy above hull of 0.206 eV/atom (above hull).
What is the crystal structure of H3NO?
The lowest-energy reported polymorph of Hydroxylamine (H3NO) is triclinic symmetry, space group P1 (No. 1).
What is the density of H3NO?
The computed density of the ground-state structure of Hydroxylamine (H3NO) is 0.93 g/cm³.
How many polymorphs of H3NO are known?
7 structures of H3NO are reported across 4 databases, spanning 3 distinct space groups.
What elements does H3NO contain?
Hydroxylamine (H3NO) contains H, N, and O (3 elements).
Where does the data for H3NO come from?
H3NO data is cross-referenced from materials_project, nomad, jarvis, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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