KHCO3
Potassium bicarbonate · Potassium hydrogen carbonate, Bicarbonate of potash
Potassium bicarbonate is a stable, insulating inorganic salt frequently used as a leavening agent, fire suppressant, and acidity regulator.
About Potassium bicarbonate
Potassium bicarbonate is a thermodynamically stable inorganic compound that functions as a wide-gap insulator. Its robust structural integrity is evidenced by its presence on the convex hull, making it a reliable material for various industrial and chemical applications.
Because of its chemical properties, this compound is widely utilized in sectors requiring pH regulation and fire extinguishing capabilities. Its stability ensures it remains a consistent reagent in laboratory settings and food processing environments.
Key Properties
Cross-validated computational properties for Potassium 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 KHCO3. 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 KHCO3, 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. |
|---|---|---|---|---|---|
| — | — | 5.51 | 0.0000 | -1.746 | — |
| P21/c (No. 14) | monoclinic | 5.37 | 0.0000 | -1.600 | — |
| P21/c (No. 14) | monoclinic | 4.98 | 0.0000 | -6.648 | 2.23 |
| P-1 (No. 2) | triclinic | 5.01 | 0.0001 | -6.648 | 2.23 |
| P-1 (No. 2) | triclinic | 5.39 | 0.0003 | -1.600 | — |
| — | — | 5.51 | 0.0006 | -1.746 | — |
| P-1 (No. 2) | triclinic | 4.98 | 0.0007 | -6.648 | 2.08 |
| — | — | 5.57 | 0.0422 | -1.704 | — |
| — | — | 3.41 | 0.3070 | -1.439 | — |
| C2/c (No. 15) | monoclinic | 3.42 | 0.5639 | -6.085 | 2.12 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.21 |
| P-1 (No. 2) | triclinic | — | — | — | 2.15 |
Applications
Where Potassium bicarbonate is used.
Frequently Asked Questions
Common questions about Potassium bicarbonate, answered from cross-validated data.
What is KHCO3?
Potassium bicarbonate is a stable, insulating inorganic salt frequently used as a leavening agent, fire suppressant, and acidity regulator.
What is KHCO3 used for?
What is the band gap of KHCO3?
Is KHCO3 a metal, semiconductor, or insulator?
Is KHCO3 thermodynamically stable?
What is the crystal structure of KHCO3?
How many polymorphs of KHCO3 are known?
What elements does KHCO3 contain?
Where does the data for KHCO3 come from?
How It Compares
As a standalone compound in its class, potassium bicarbonate serves as a fundamental example of stable, insulating bicarbonate salts. Its reliable thermodynamic profile allows it to function effectively in diverse roles ranging from agricultural soil treatment to pharmaceutical buffering, setting a standard for performance in its chemical family.
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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