H2CO2
Formic acid · Methanoic acid
Formic acid is the simplest carboxylic acid, widely used as a chemical intermediate and industrial reagent.
About Formic acid
Formic acid is a fundamental organic compound consisting of a carboxylic acid group attached to a hydrogen atom. It is characterized as a wide-band-gap insulator, reflecting its role as a stable molecular species in many chemical environments despite its thermodynamic tendency to decompose under specific conditions.
This compound is a vital chemical intermediate, widely utilized in the synthesis of various industrial products. Its structural versatility and reactivity make it a significant subject for researchers studying small organic molecules and their potential for energy storage or chemical feedstock applications.
Key Properties
Cross-validated computational properties for Formic acid, 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 H2CO2. 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 H2CO2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 4.92 | 0.1104 | -0.883 | — |
| Pnma (No. 62) | orthorhombic | 4.72 | 0.1143 | -0.879 | — |
| Pna21 (No. 33) | orthorhombic | 4.86 | 0.1293 | -6.353 | 1.42 |
| — | — | 4.77 | 0.1298 | -1.043 | — |
| Pna21 (No. 33) | orthorhombic | 4.21 | 0.1688 | -6.313 | 1.30 |
| Pna21 (No. 33) | orthorhombic | 2.92 | 0.5476 | -5.934 | 1.34 |
| Pna21 (No. 33) | orthorhombic | 3.28 | 0.5497 | -5.932 | 1.12 |
| C2 (No. 5) | monoclinic | — | — | — | 2.20 |
| C2 (No. 5) | monoclinic | — | — | — | 2.23 |
| C2 (No. 5) | monoclinic | — | — | — | 2.19 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 1.31 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 1.42 |
Applications
Where Formic acid is used.
Frequently Asked Questions
Common questions about Formic acid, answered from cross-validated data.
What is H2CO2?
Formic acid is the simplest carboxylic acid, widely used as a chemical intermediate and industrial reagent.
What is H2CO2 used for?
What is the band gap of H2CO2?
Is H2CO2 a metal, semiconductor, or insulator?
Is H2CO2 thermodynamically stable?
What is the crystal structure of H2CO2?
How many polymorphs of H2CO2 are known?
What elements does H2CO2 contain?
Where does the data for H2CO2 come from?
How It Compares
As a foundational carboxylic acid, this compound serves as the simplest member of its class. It acts as a primary benchmark for understanding the reactivity and electronic behavior of more complex organic acids, providing a baseline for structural and thermodynamic comparisons within the broader landscape of carbon-based chemistry.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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