CN2
CN2 is a metastable, insulating carbon-nitrogen compound often studied for its complex structural behavior and potential in high-pressure materials science.
About CN2
CN2 is a carbon-nitrogen compound characterized by its wide-band-gap insulating electronic profile. Despite its relative simplicity, it exhibits significant structural diversity, with numerous configurations documented across various computational databases.
Because it exists above the thermodynamic hull, CN2 is considered a metastable phase. Its study is vital for understanding high-pressure carbon-nitrogen chemistry and the potential for synthesizing novel, hard materials that deviate from standard equilibrium states.
Key Properties
Cross-validated computational properties for CN2, aggregated across 5 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 CN2. 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 CN2, 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. |
|---|---|---|---|---|---|
| P-421m (No. 113) | tetragonal | 4.66 | 0.3740 | -9.028 | 2.55 |
| I-42d (No. 122) | tetragonal | 3.61 | 0.5697 | -8.832 | 3.69 |
| P-3m1 (No. 164) | trigonal | 2.72 | 0.5965 | -8.805 | 2.57 |
| Cmc21 (No. 36) | orthorhombic | 1.11 | 0.7074 | -8.694 | 3.63 |
| I-4m2 (No. 119) | tetragonal | 0.13 | 0.7303 | -8.671 | 3.64 |
| Pbca (No. 61) | orthorhombic | 1.75 | 1.1474 | -8.254 | 0.83 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.07 |
| I-4m2 (No. 119) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.17 |
| P-3m1 (No. 164) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.29 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.04 |
Applications
Where CN2 is used.
Frequently Asked Questions
Common questions about CN2, answered from cross-validated data.
What is CN2?
CN2 is a metastable, insulating carbon-nitrogen compound often studied for its complex structural behavior and potential in high-pressure materials science.
What is CN2 used for?
What is the band gap of CN2?
Is CN2 a metal, semiconductor, or insulator?
Is CN2 thermodynamically stable?
What is the crystal structure of CN2?
What is the density of CN2?
How many polymorphs of CN2 are known?
What elements does CN2 contain?
Where does the data for CN2 come from?
How It Compares
As a metastable carbon-nitrogen compound, CN2 serves as a foundational case study for exploring the limits of structural stability in light-element systems where traditional ground-state phases are elusive.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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