NaHCO2
sodium formate · sodium methanoate
Sodium formate is a metastable, insulating salt used as a chemical intermediate and industrial reagent.
About sodium formate
Sodium formate is a simple organic sodium salt that functions as an insulating, wide-band-gap material. It exists in a metastable state, reflecting the complex structural landscape of formate-based compounds in solid-state chemistry.
This material is primarily utilized as a versatile chemical intermediate and a functional reagent. Its stability profile and electronic characteristics make it a subject of interest for researchers studying the fundamental behavior of small-molecule sodium salts.
Key Properties
Cross-validated computational properties for sodium 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 NaHCO2. 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 NaHCO2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.81 | 0.0778 | -1.334 | — |
| C2/c (No. 15) | monoclinic | 4.92 | 0.0877 | -6.311 | 1.86 |
| — | — | 4.80 | 0.0949 | -1.449 | — |
| — | — | 4.25 | 0.1325 | -1.411 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 1.86 |
| C2/c (No. 15) | monoclinic | — | — | — | 1.87 |
| C2/c (No. 15) | monoclinic | — | — | — | 1.92 |
Applications
Where sodium formate is used.
Frequently Asked Questions
Common questions about sodium formate, answered from cross-validated data.
What is NaHCO2?
Sodium formate is a metastable, insulating salt used as a chemical intermediate and industrial reagent.
What is NaHCO2 used for?
What is the band gap of NaHCO2?
Is NaHCO2 a metal, semiconductor, or insulator?
Is NaHCO2 thermodynamically stable?
What is the crystal structure of NaHCO2?
How many polymorphs of NaHCO2 are known?
What elements does NaHCO2 contain?
Where does the data for NaHCO2 come from?
How It Compares
As a member of the formate family, sodium formate serves as a foundational reference point for understanding the structural diversity of simple carboxylate salts. Without direct structural siblings in this specific dataset, it stands as a representative example of how metastable, insulating salts are categorized and analyzed within inorganic databases.
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.
Analyze NaHCO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →