NaHCO3
sodium bicarbonate · baking soda, sodium hydrogen carbonate
Sodium bicarbonate is a stable, white crystalline solid commonly used as a leavening agent in baking and as a versatile chemical buffer in various industrial and medical applications.
About sodium bicarbonate
Sodium bicarbonate is a thermodynamically stable compound that functions as a wide-gap insulator. Its chemical structure allows it to participate in various acid-base reactions, making it a fundamental component in both natural and industrial chemical processes. The material is characterized by its high stability, ensuring consistent performance across diverse environments.
Due to its reliable chemical behavior, this compound is extensively utilized in applications ranging from leavening agents in culinary arts to buffering agents in pharmaceutical formulations. Its ability to release carbon dioxide under specific conditions makes it an essential reagent in fire suppression and cleaning technologies.
Key Properties
Cross-validated computational properties for sodium bicarbonate, 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 NaHCO3. 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 NaHCO3, 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. |
|---|---|---|---|---|---|
| — | — | 5.69 | 0.0000 | -1.730 | — |
| P21/c (No. 14) | monoclinic | 5.65 | 0.0000 | -1.565 | — |
| P21/c (No. 14) | monoclinic | 5.28 | 0.0000 | -6.652 | 2.30 |
| — | — | 5.67 | 0.0364 | -1.694 | — |
| — | — | 0.00 | 0.0459 | -1.684 | — |
| — | — | 2.97 | 0.2979 | -1.432 | — |
| P21/c (No. 14) | monoclinic | 3.27 | 0.5606 | -6.091 | 2.10 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.17 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.19 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.17 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.23 |
Applications
Where sodium bicarbonate is used.
Patent Landscape
1 patent reference NaHCO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9382127 | Catalytic CO2 desorption on the interface between NaHCO3 and multifunctional nanoporous TiO(OH)2 | — | — |
Frequently Asked Questions
Common questions about sodium bicarbonate, answered from cross-validated data.
What is NaHCO3?
Sodium bicarbonate is a stable, white crystalline solid commonly used as a leavening agent in baking and as a versatile chemical buffer in various industrial and medical applications.
What is NaHCO3 used for?
What is the band gap of NaHCO3?
Is NaHCO3 a metal, semiconductor, or insulator?
Is NaHCO3 thermodynamically stable?
What is the crystal structure of NaHCO3?
How many polymorphs of NaHCO3 are known?
What elements does NaHCO3 contain?
Where does the data for NaHCO3 come from?
How It Compares
As a highly stable and well-documented inorganic compound, sodium bicarbonate serves as a benchmark for reactivity and safety within its chemical class. It is distinguished by its widespread availability and predictable behavior, setting a standard for utility compared to more specialized or less stable chemical derivatives.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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