KH3C2O3
KH3C2O3 is an insulating chemical compound composed of potassium, carbon, hydrogen, and oxygen that exists in several structural forms.
About KH3C2O3
KH3C2O3 is a complex inorganic compound composed of carbon, hydrogen, potassium, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of non-conductive materials, making it a subject of interest for fundamental structural research.
Despite its existence in multiple structural databases, the compound is characterized by a thermodynamic state that lies above the hull. This suggests that it may be metastable or difficult to synthesize under standard conditions, positioning it as a distinct entry for researchers studying complex chemical landscapes.
Key Properties
Cross-validated computational properties for KH3C2O3, 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 KH3C2O3. 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 KH3C2O3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 5.51 | 0.1083 | -1.027 | — |
| — | — | 5.62 | 0.1264 | -1.126 | — |
| P-1 (No. 2) | triclinic | 5.18 | 0.1308 | -6.172 | 1.75 |
| P-1 (No. 2) | triclinic | — | — | — | 1.76 |
| P-1 (No. 2) | triclinic | — | — | — | 1.80 |
| P-1 (No. 2) | triclinic | — | — | — | 1.75 |
Frequently Asked Questions
Common questions about KH3C2O3, answered from cross-validated data.
What is KH3C2O3?
KH3C2O3 is an insulating chemical compound composed of potassium, carbon, hydrogen, and oxygen that exists in several structural forms.
What is the band gap of KH3C2O3?
Is KH3C2O3 a metal, semiconductor, or insulator?
Is KH3C2O3 thermodynamically stable?
What is the crystal structure of KH3C2O3?
How many polymorphs of KH3C2O3 are known?
What elements does KH3C2O3 contain?
Where does the data for KH3C2O3 come from?
How It Compares
As a unique entry within this chemical system, KH3C2O3 represents a specialized structural configuration that highlights the diverse ways carbon, hydrogen, potassium, and oxygen can arrange themselves, even when thermodynamic stability is not guaranteed.
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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