KC2N3
KC2N3 is a thermodynamically stable, wide-band-gap insulating material composed of potassium, carbon, and nitrogen.
About KC2N3
KC2N3 is a distinct inorganic compound characterized by its insulating electronic nature and wide-band-gap profile. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a subject of interest for researchers investigating complex carbon-nitrogen-potassium systems. The compound has been identified across multiple structural databases, reflecting its significance in computational materials discovery. As a stable insulator, it serves as a foundational building block for exploring the synthesis and behavior of nitrogen-rich frameworks. Its structural variety suggests potential for tuning properties through different atomic arrangements, providing a versatile platform for experimental and theoretical studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for KC2N3, 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 KC2N3. 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 KC2N3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.14 | 0.0000 | -9.156 | 1.93 |
| — | — | 4.72 | 0.0493 | -0.184 | — |
| — | — | 4.59 | 0.0514 | -0.182 | — |
| — | — | 4.96 | 0.0549 | -0.179 | — |
| Pnma (No. 62) | orthorhombic | 4.44 | 0.1128 | -0.150 | — |
| Pbcm (No. 57) | orthorhombic | 4.88 | 0.1178 | -0.145 | — |
| P21/c (No. 14) | monoclinic | 4.50 | 0.1202 | -9.036 | 1.61 |
| Pnma (No. 62) | orthorhombic | 4.33 | 0.1203 | -9.036 | 1.59 |
| Pbcm (No. 57) | orthorhombic | 4.65 | 0.1262 | -9.030 | 1.68 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.7275 | -8.429 | 1.21 |
| Pnma (No. 62) | orthorhombic | — | — | — | 1.68 |
| P21/c (No. 14) | monoclinic | — | — | — | 1.66 |
Applications
Where KC2N3 is used.
Frequently Asked Questions
Common questions about KC2N3, answered from cross-validated data.
What is KC2N3?
KC2N3 is a thermodynamically stable, wide-band-gap insulating material composed of potassium, carbon, and nitrogen.
What is KC2N3 used for?
What is the band gap of KC2N3?
Is KC2N3 a metal, semiconductor, or insulator?
Is KC2N3 thermodynamically stable?
What is the crystal structure of KC2N3?
What is the density of KC2N3?
How many polymorphs of KC2N3 are known?
What elements does KC2N3 contain?
Where does the data for KC2N3 come from?
How It Compares
As a unique member of its chemical system, KC2N3 represents a stable configuration that stands out for its insulating behavior. While it does not have direct structural siblings in this specific dataset, its stability relative to other potential phases in the C-N-K system highlights its importance as a benchmark for understanding how alkali metals integrate into carbon-nitrogen networks.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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