KCNO
Potassium cyanate · Potassium isocyanate
Potassium cyanate is an insulating, stable inorganic salt widely utilized as a reagent for chemical synthesis.
About Potassium cyanate
Potassium cyanate is an insulating compound characterized by a wide electronic band gap. Its structural integrity and position near the thermodynamic hull suggest it is a readily synthesizable material with significant utility in chemical synthesis and industrial processes.
As a versatile inorganic salt, this compound plays an essential role in the production of various organic derivatives. Its chemical stability and well-documented structural variations across multiple databases underscore its importance as a foundational reagent in laboratory and manufacturing environments.
Key Properties
Cross-validated computational properties for Potassium cyanate, 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 KCNO. 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 KCNO, 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. |
|---|---|---|---|---|---|
| Ima2 (No. 46) | orthorhombic | 4.91 | 0.0000 | -1.097 | — |
| — | — | 4.69 | 0.0000 | -1.150 | — |
| Ima2 (No. 46) | orthorhombic | 4.69 | 0.1010 | -7.057 | 2.12 |
| Fmmm (No. 69) | orthorhombic | 1.98 | 0.3377 | -6.820 | 2.00 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.08 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 2.06 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 2.00 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 1.98 |
Applications
Where Potassium cyanate is used.
Frequently Asked Questions
Common questions about Potassium cyanate, answered from cross-validated data.
What is KCNO?
Potassium cyanate is an insulating, stable inorganic salt widely utilized as a reagent for chemical synthesis.
What is KCNO used for?
What is the band gap of KCNO?
Is KCNO a metal, semiconductor, or insulator?
Is KCNO thermodynamically stable?
What is the crystal structure of KCNO?
What is the density of KCNO?
How many polymorphs of KCNO are known?
What elements does KCNO contain?
Where does the data for KCNO come from?
How It Compares
As a standalone inorganic salt, potassium cyanate serves as a fundamental building block in chemical synthesis, representing a stable and accessible member of the cyanate family of compounds.
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)
- 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.
Analyze KCNO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →