H5CNO2
Ammonium formate · Ammonium methanoate
Ammonium formate is a crystalline salt commonly used as a chemical reagent for hydrogenation and the synthesis of nitrogen-containing organic compounds.
About Ammonium formate
Ammonium formate is a crystalline salt that serves as a significant intermediate in various chemical processes. As a metastable compound, it is valued for its ability to decompose into volatile components, making it a useful tool in laboratory and industrial synthesis. Its insulating electronic character reflects its nature as a stable ionic solid under ambient conditions.
This compound is widely utilized as a source of hydrogen in catalytic transfer hydrogenation, providing a convenient alternative to gaseous hydrogen. Its role as a reagent in organic transformations, such as the Leuckart reaction, highlights its utility in the production of fine chemicals and pharmaceutical precursors.
Key Properties
Cross-validated computational properties for Ammonium formate, 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 H5CNO2. 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 H5CNO2, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 4.75 | 0.0279 | -0.693 | — |
| — | — | 4.62 | 0.0411 | -0.831 | — |
| Pc (No. 7) | monoclinic | 5.02 | 0.0672 | -5.812 | 1.24 |
| Pc (No. 7) | monoclinic | — | — | — | 1.27 |
| Pc (No. 7) | monoclinic | — | — | — | 1.25 |
| Pc (No. 7) | monoclinic | — | — | — | 1.24 |
Applications
Where Ammonium formate is used.
Frequently Asked Questions
Common questions about Ammonium formate, answered from cross-validated data.
What is H5CNO2?
Ammonium formate is a crystalline salt commonly used as a chemical reagent for hydrogenation and the synthesis of nitrogen-containing organic compounds.
What is H5CNO2 used for?
What is the band gap of H5CNO2?
Is H5CNO2 a metal, semiconductor, or insulator?
Is H5CNO2 thermodynamically stable?
What is the crystal structure of H5CNO2?
How many polymorphs of H5CNO2 are known?
What elements does H5CNO2 contain?
Where does the data for H5CNO2 come from?
How It Compares
As a standalone compound in this context, ammonium formate occupies a unique niche as a readily available, solid-state source of both nitrogen and hydrogen, distinguishing it from more complex or less stable organic salts.
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.
Analyze H5CNO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →