CdCN2
CdCN2 is a thermodynamically stable semiconducting material known for its diverse structural possibilities.
About CdCN2
CdCN2 is a distinct inorganic compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits notable thermodynamic stability, making it a subject of interest for researchers investigating stable structural phases in carbon-nitrogen-cadmium systems. The compound has been documented across multiple databases with a variety of reported structures, indicating a rich structural landscape that invites further exploration. Its stability and electronic properties position it as a candidate for specialized applications where predictable material behavior is required.
Key Properties
Cross-validated computational properties for CdCN2, 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 CdCN2. 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 CdCN2, 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. |
|---|---|---|---|---|---|
| — | — | 2.41 | 0.0000 | -0.008 | — |
| R-3m (No. 166) | trigonal | 2.31 | 0.0000 | -12.105 | 4.75 |
| — | — | 0.00 | 0.0119 | 0.004 | — |
| R-3m (No. 166) | trigonal | 2.34 | 0.0485 | 0.037 | — |
| — | — | 2.58 | 0.6274 | 0.620 | — |
| R3m (No. 160) | trigonal | 0.53 | 0.6387 | 0.628 | — |
| R3m (No. 160) | trigonal | 0.00 | 1.2940 | -10.811 | 3.69 |
| R3m (No. 160) | trigonal | 0.00 | 1.3093 | -10.796 | 3.57 |
| P4mm (No. 99) | tetragonal | 0.00 | 1.4209 | 1.410 | — |
| R3m (No. 160) | trigonal | 0.00 | 1.7043 | -10.401 | 5.40 |
| — | — | 0.00 | 1.7089 | 1.701 | — |
| R3m (No. 160) | trigonal | 0.00 | 2.4689 | -9.636 | 4.86 |
Applications
Where CdCN2 is used.
Frequently Asked Questions
Common questions about CdCN2, answered from cross-validated data.
What is CdCN2?
CdCN2 is a thermodynamically stable semiconducting material known for its diverse structural possibilities.
What is CdCN2 used for?
What is the band gap of CdCN2?
Is CdCN2 a metal, semiconductor, or insulator?
Is CdCN2 thermodynamically stable?
What is the crystal structure of CdCN2?
What is the density of CdCN2?
How many polymorphs of CdCN2 are known?
What elements does CdCN2 contain?
Where does the data for CdCN2 come from?
How It Compares
As a unique entry in its structural class, CdCN2 serves as a foundational reference point for understanding the interplay between cadmium and cyanamide-like motifs. While it does not share its class with other commonly listed compounds in this specific dataset, its position on the convex hull establishes it as a benchmark for stability against which other potential cadmium-based semiconductors can be evaluated.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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