NaCNO
Sodium cyanate · Sodium isocyanate
Sodium cyanate is a stable, insulating inorganic salt used primarily as a chemical intermediate in synthesis and industrial manufacturing.
About Sodium cyanate
Sodium cyanate is a thermodynamically stable inorganic compound composed of sodium, carbon, nitrogen, and oxygen. It functions as a wide-gap insulator, characterized by its robust structural integrity and consistent presence across multiple crystallographic databases.
This compound serves as a critical chemical intermediate in various industrial and laboratory processes. Its stability makes it a reliable reagent for the synthesis of nitrogen-containing organic molecules and as a precursor in specialized metallurgical treatments.
Key Properties
Cross-validated computational properties for Sodium 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 NaCNO. 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 NaCNO, 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. |
|---|---|---|---|---|---|
| — | — | 4.69 | 0.0000 | -1.128 | — |
| R3m (No. 160) | trigonal | 4.58 | 0.0225 | -1.031 | — |
| R3m (No. 160) | trigonal | 4.43 | 0.0851 | -7.080 | 1.96 |
| Cm (No. 8) | monoclinic | 3.79 | 0.3406 | -6.825 | 0.59 |
| R3m (No. 160) | trigonal | — | — | — | 1.83 |
| R3m (No. 160) | trigonal | — | — | — | 1.82 |
| R3m (No. 160) | trigonal | — | — | — | 1.94 |
| R3m (No. 160) | trigonal | — | — | — | 1.90 |
Applications
Where Sodium cyanate is used.
Frequently Asked Questions
Common questions about Sodium cyanate, answered from cross-validated data.
What is NaCNO?
Sodium cyanate is a stable, insulating inorganic salt used primarily as a chemical intermediate in synthesis and industrial manufacturing.
What is NaCNO used for?
What is the band gap of NaCNO?
Is NaCNO a metal, semiconductor, or insulator?
Is NaCNO thermodynamically stable?
What is the crystal structure of NaCNO?
How many polymorphs of NaCNO are known?
What elements does NaCNO contain?
Where does the data for NaCNO come from?
How It Compares
As a distinct inorganic salt, sodium cyanate represents a fundamental building block in chemical synthesis. Unlike more reactive or volatile cyanate species, its position on the convex hull underscores its reliability as a stable, insulating material for controlled chemical transformations.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze NaCNO in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →