KHCO2
potassium formate · potassium methanoate
Potassium formate is a metastable, insulating salt used primarily as a chemical intermediate and industrial reagent.
About potassium formate
Potassium formate is a crystalline salt that functions as an insulating, wide-gap material. It exists in a metastable state, requiring specific conditions for synthesis and preservation, which is reflected in the diverse structural data available for this compound across material databases. Its chemical nature as a formate salt makes it a versatile reagent in various industrial processes. It is particularly valued in sectors where its solubility and chemical reactivity can be leveraged for specialized synthesis or as a functional additive.
Key Properties
Cross-validated computational properties for potassium 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 KHCO2. 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 KHCO2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 4.30 | 0.0753 | -1.370 | — |
| — | — | 4.24 | 0.0848 | -1.459 | — |
| Cmcm (No. 63) | orthorhombic | 4.33 | 0.0875 | -6.295 | 1.92 |
| — | — | 5.01 | 0.1072 | -1.437 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 1.93 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 1.92 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 1.99 |
Applications
Where potassium formate is used.
Frequently Asked Questions
Common questions about potassium formate, answered from cross-validated data.
What is KHCO2?
Potassium formate is a metastable, insulating salt used primarily as a chemical intermediate and industrial reagent.
What is KHCO2 used for?
What is the band gap of KHCO2?
Is KHCO2 a metal, semiconductor, or insulator?
Is KHCO2 thermodynamically stable?
What is the crystal structure of KHCO2?
How many polymorphs of KHCO2 are known?
What elements does KHCO2 contain?
Where does the data for KHCO2 come from?
How It Compares
As a standalone compound in this context, potassium formate serves as a primary example of a metastable formate salt. Its insulating electronic character distinguishes it from more conductive or metallic salts, positioning it as a specialized material for applications requiring stable, non-conductive chemical precursors.
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.
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