H5CNO2
Ammonium formate · Ammonium methanoate
Ammonium formate is the ammonium salt of formic acid. It is primarily used as a chemical reagent in organic synthesis and as a source of nitrogen in various industrial processes.
CHNO
Overview
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.
5.02 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.
0.049 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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 | 5.02 | 0.0494 | -5.852 | 1.24 |
| Pc (No. 7) | — | — | — | — | — |
| Pc (No. 7) | Monoclinic | — | — | — | 1.27 |
| Pc (No. 7) | Monoclinic | — | — | — | 1.24 |
| Pc (No. 7) | Monoclinic | — | — | — | 1.25 |
Uses
Applications
Where Ammonium formate is used.
Organic synthesisChemical analysisHydrogen transfer reactionsPharmaceutical manufacturing
Reference
Frequently Asked Questions
Common questions about Ammonium formate, answered from cross-validated data.
What is H5CNO2?
Ammonium formate is the ammonium salt of formic acid. It is primarily used as a chemical reagent in organic synthesis and as a source of nitrogen in various industrial processes.
More questions
What is H5CNO2 used for?
Ammonium formate (H5CNO2) is used in organic synthesis, chemical analysis, hydrogen transfer reactions, and pharmaceutical manufacturing.
What is the band gap of H5CNO2?
Ammonium formate (H5CNO2) has a DFT-computed band gap of 5.02 eV across 5 reported structures.
Is H5CNO2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.02 eV it is an insulator / wide-band-gap material.
Is H5CNO2 thermodynamically stable?
Ammonium formate (H5CNO2) has a lowest energy above hull of 0.049 eV/atom (metastable).
What is the crystal structure of H5CNO2?
The lowest-energy reported polymorph of Ammonium formate (H5CNO2) is monoclinic symmetry, space group Pc (No. 7).
What is the density of H5CNO2?
The computed density of the ground-state structure of Ammonium formate (H5CNO2) is 1.24 g/cm³.
How many polymorphs of H5CNO2 are known?
5 structures of H5CNO2 are reported across 3 databases, spanning 1 distinct space group.
What elements does H5CNO2 contain?
Ammonium formate (H5CNO2) contains C, H, N, and O (4 elements).
Where does the data for H5CNO2 come from?
H5CNO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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