C3N4
carbon nitride · beta-C3N4, graphitic carbon nitride
Carbon nitride is a metastable, wide-band-gap insulating material composed of carbon and nitrogen, recognized for its potential in advanced technological applications.
About carbon nitride
Carbon nitride is a fascinating material composed of carbon and nitrogen atoms that exists in a metastable state. Its wide-band-gap insulating nature makes it a subject of intense research for advanced electronic and optoelectronic applications where traditional semiconductors may reach their limits.
Due to its structural complexity, this compound has been extensively mapped across multiple databases. Its potential for high hardness and unique chemical stability positions it as a significant candidate for next-generation materials engineering.
Key Properties
Cross-validated computational properties for carbon nitride, aggregated across 6 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 C3N4. 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 C3N4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.18 | 0.0887 | -9.391 | 1.94 |
| P-6m2 (No. 187) | hexagonal | 1.13 | 0.0920 | -9.388 | 1.97 |
| P-6m2 (No. 187) | hexagonal | 0.84 | 0.1118 | -9.368 | 1.91 |
| P31 (No. 144) | trigonal | 2.19 | 0.1217 | -9.358 | 2.34 |
| R3m (No. 160) | trigonal | 1.41 | 0.1473 | -9.332 | 2.16 |
| P-6m2 (No. 187) | hexagonal | 1.43 | 0.1476 | -9.332 | 2.18 |
| — | — | 1.39 | 0.2426 | 0.243 | — |
| — | — | 1.28 | 0.2550 | 0.255 | — |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.2578 | -9.222 | 2.42 |
| P31c (No. 159) | trigonal | 3.78 | 0.2986 | -9.181 | 3.51 |
| Cmcm (No. 63) | orthorhombic | 1.09 | 0.3024 | 0.292 | — |
| P-6m2 (No. 187) | hexagonal | 0.99 | 0.3113 | 0.301 | — |
Applications
Where carbon nitride is used.
Patent Landscape
9 patents reference C3N4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11618011 | V-Ni2P/g-C3N4 photocatalyst and its preparation method and application thereof | — | — |
| 10252253 | G-C3N4 film | — | — |
| 12421129 | Copper hydroxy nitrate/calcium silicate @graphite-phase carbon nitride (Cu2(OH)3NO3/CaSiO3@g-C3N4) based photo | — | — |
| 12420267 | g-C3N4@CoO/MgAl2O4 nanocomposite for hydrogen generation | — | — |
| 12384690 | g-C3N4@CuO/MgA12O4 nanocomposite for photocatalytic degradation of pollutants in contaminated water | — | — |
| 7708971 | Method for preparing carbon nitride C3N4 | — | — |
| 12370534 | g-C3N4@CuO/MgAl2O4 nanocomposite synthesis for hydrogen generation | — | — |
| 6428762 | Powder synthesis and characterization of amorphous carbon nitride, a-C3N4 | — | — |
| 12365586 | Nanocomposite of graphitic C3N4, MnO2, and MgAl2O4 for hydrogen generation | — | — |
Frequently Asked Questions
Common questions about carbon nitride, answered from cross-validated data.
What is C3N4?
Carbon nitride is a metastable, wide-band-gap insulating material composed of carbon and nitrogen, recognized for its potential in advanced technological applications.
What is C3N4 used for?
What is the band gap of C3N4?
Is C3N4 a metal, semiconductor, or insulator?
Is C3N4 thermodynamically stable?
What is the crystal structure of C3N4?
What is the density of C3N4?
How many polymorphs of C3N4 are known?
What elements does C3N4 contain?
Where does the data for C3N4 come from?
How It Compares
As a standalone material of interest, carbon nitride represents a unique class of covalent solids that push the boundaries of synthetic chemistry. While it lacks direct structural siblings in this specific dataset, it serves as a benchmark for metastable nitrogen-rich frameworks that are currently being explored for their extreme mechanical and electronic potential.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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