Al5C3N
Al5C3N is a metastable aluminum carbonitride semiconductor used in materials science research to explore complex nitride lattice structures.
About Al5C3N
Al5C3N is a complex nitride semiconductor composed of aluminum, carbon, and nitrogen. This material is categorized as a metastable phase, representing an intriguing subject for structural analysis and materials engineering within the broader family of nitride-based semiconductors.
Its semiconducting nature makes it a candidate for specialized electronic applications where unique band structures are required. Researchers study this compound to understand how the incorporation of carbon into the aluminum-nitrogen lattice influences its stability and potential for future high-performance device integration.
Key Properties
Cross-validated computational properties for Al5C3N, 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 Al5C3N. 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 Al5C3N, 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. |
|---|---|---|---|---|---|
| — | — | 1.52 | 0.0454 | -0.366 | — |
| P63mc (No. 186) | hexagonal | 0.84 | 0.0477 | -6.459 | 2.97 |
| P63/mmc (No. 194) | hexagonal | 1.66 | 0.0478 | -0.508 | — |
| — | — | 0.98 | 0.0490 | -0.363 | — |
| P63mc (No. 186) | hexagonal | 1.03 | 0.0497 | -0.506 | — |
| P63mc (No. 186) | hexagonal | 1.03 | 0.0497 | -0.506 | — |
| P63/mmc (No. 194) | hexagonal | 1.69 | 0.0530 | -6.453 | 3.02 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.06 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.03 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.07 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.02 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.04 |
Applications
Where Al5C3N is used.
Frequently Asked Questions
Common questions about Al5C3N, answered from cross-validated data.
What is Al5C3N?
Al5C3N is a metastable aluminum carbonitride semiconductor used in materials science research to explore complex nitride lattice structures.
What is Al5C3N used for?
What is the band gap of Al5C3N?
Is Al5C3N a metal, semiconductor, or insulator?
Is Al5C3N thermodynamically stable?
What is the crystal structure of Al5C3N?
What is the density of Al5C3N?
How many polymorphs of Al5C3N are known?
What elements does Al5C3N contain?
Where does the data for Al5C3N come from?
How It Compares
Within the nitride semiconductors class.
Within the class of nitride semiconductors, Al5C3N stands out as a more complex, metastable ternary phase compared to binary standards like AlN or GaN. While binary nitrides such as BN and InN are widely recognized for their robust stability and established industrial utility, Al5C3N offers a different structural landscape that challenges conventional synthesis methods, providing a distinct alternative to simpler compounds like Ga2N2 or B2N2.
Related Compounds
Other Nitride Semiconductors in the database.
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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