ZnCN2
zinc cyanamide · zinc carbodiimide
Zinc cyanamide is a stable, insulating solid-state compound composed of zinc, carbon, and nitrogen.
About zinc cyanamide
Zinc cyanamide is a robust, thermodynamically stable inorganic compound that functions as a wide-band-gap insulator. Its unique chemical architecture, characterized by the presence of the cyanamide or carbodiimide anion, makes it a subject of significant interest for researchers investigating stable, non-metallic solid-state materials.
Because it sits firmly on the convex hull, this compound exhibits high structural integrity. Its electronic profile suggests potential utility in specialized optical or dielectric applications where insulating behavior and chemical stability are paramount requirements.
Key Properties
Cross-validated computational properties for zinc cyanamide, 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 ZnCN2. 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 ZnCN2, 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. |
|---|---|---|---|---|---|
| — | — | 3.63 | 0.0000 | -0.172 | — |
| I-42d (No. 122) | tetragonal | 3.58 | 0.0000 | -0.119 | — |
| I-42d (No. 122) | tetragonal | 3.45 | 0.0000 | -9.445 | 3.35 |
| — | — | 0.00 | 0.1048 | -0.067 | — |
| — | — | 3.29 | 0.3979 | 0.226 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.2450 | 1.126 | — |
| R-3m (No. 166) | trigonal | 0.00 | 1.6778 | 1.559 | — |
| I-42d (No. 122) | tetragonal | — | — | — | 3.32 |
| C2 (No. 5) | monoclinic | — | — | — | 5.99 |
| P1 (No. 1) | triclinic | — | — | — | 4.51 |
| C2 (No. 5) | monoclinic | — | — | — | 5.40 |
Applications
Where zinc cyanamide is used.
Frequently Asked Questions
Common questions about zinc cyanamide, answered from cross-validated data.
What is ZnCN2?
Zinc cyanamide is a stable, insulating solid-state compound composed of zinc, carbon, and nitrogen.
What is ZnCN2 used for?
What is the band gap of ZnCN2?
Is ZnCN2 a metal, semiconductor, or insulator?
Is ZnCN2 thermodynamically stable?
What is the crystal structure of ZnCN2?
How many polymorphs of ZnCN2 are known?
What elements does ZnCN2 contain?
Where does the data for ZnCN2 come from?
How It Compares
As a distinct member of the metal cyanamide family, zinc cyanamide serves as a foundational example of a stable, insulating binary compound. It represents a key reference point for understanding the structural diversity of metal-nitrogen-carbon systems, offering a clear baseline for evaluating the stability and electronic properties of related transition metal cyanamides.
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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