CaCN2
Calcium cyanamide · Lime nitrogen
Calcium cyanamide is a stable, insulating inorganic compound widely utilized as a nitrogen fertilizer and a chemical precursor.
About Calcium cyanamide
Calcium cyanamide is a robust, thermodynamically stable compound that functions as a wide-gap insulator. Its unique structural chemistry makes it a foundational material in industrial nitrogen fixation and chemical manufacturing processes. The material is recognized for its role in agricultural chemistry, where it serves as a slow-release nitrogen source. Beyond its use in fertilizers, it acts as a critical chemical intermediate for the production of various nitrogen-containing organic compounds.
Key Properties
Cross-validated computational properties for Calcium 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 CaCN2. 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 CaCN2, 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. |
|---|---|---|---|---|---|
| — | — | 3.74 | 0.0000 | -1.006 | — |
| R-3m (No. 166) | trigonal | 3.65 | 0.0000 | -1.024 | — |
| R-3m (No. 166) | trigonal | 3.58 | 0.0000 | -9.851 | 2.28 |
| — | — | 4.22 | 0.0171 | -0.989 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.5146 | 0.490 | — |
| R-3m (No. 166) | trigonal | — | — | — | 2.28 |
| R-3m (No. 166) | trigonal | — | — | — | 2.29 |
| R-3m (No. 166) | trigonal | — | — | — | 2.29 |
| R-3m (No. 166) | trigonal | — | — | — | 2.31 |
| R-3m (No. 166) | trigonal | — | — | — | 2.25 |
| R-3m (No. 166) | trigonal | — | — | — | 2.24 |
Applications
Where Calcium cyanamide is used.
Frequently Asked Questions
Common questions about Calcium cyanamide, answered from cross-validated data.
What is CaCN2?
Calcium cyanamide is a stable, insulating inorganic compound widely utilized as a nitrogen fertilizer and a chemical precursor.
What is CaCN2 used for?
What is the band gap of CaCN2?
Is CaCN2 a metal, semiconductor, or insulator?
Is CaCN2 thermodynamically stable?
What is the crystal structure of CaCN2?
How many polymorphs of CaCN2 are known?
What elements does CaCN2 contain?
Where does the data for CaCN2 come from?
How It Compares
As a standalone compound in this context, calcium cyanamide represents a primary example of a stable, nitrogen-rich inorganic solid that bridges the gap between agricultural utility and industrial chemical synthesis.
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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