Al6C3N2
Al6C3N2 is a metastable aluminum carbonitride semiconductor used primarily in fundamental materials research.
About Al6C3N2
Al6C3N2 is a complex aluminum carbonitride that functions as a semiconductor. As a metastable phase, it represents a unique intersection of nitride and carbide chemistry, offering a distinct structural arrangement compared to simpler binary nitrides. Its electronic character makes it an intriguing subject for fundamental studies in materials science, particularly in exploring how carbon incorporation modifies the properties of aluminum-based semiconductors.
This compound is primarily of interest in the context of advanced materials research, where the exploration of ternary and quaternary systems is essential for developing next-generation electronic and optoelectronic devices. While it lacks the widespread commercial maturity of its binary counterparts, its existence as a reported structure provides valuable insight into the phase space of aluminum-based nitrides.
Key Properties
Cross-validated computational properties for Al6C3N2, 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 Al6C3N2. 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 Al6C3N2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0911 | -0.520 | — |
| — | — | 0.00 | 0.0913 | -0.520 | — |
| R-3m (No. 166) | trigonal | 0.10 | 0.0931 | -0.662 | — |
| R-3m (No. 166) | trigonal | 0.12 | 0.0985 | -6.611 | 2.99 |
| Pm (No. 6) | monoclinic | 0.00 | 0.4555 | -6.254 | 2.86 |
| Pm (No. 6) | monoclinic | 0.22 | 0.4809 | -0.274 | — |
| R-3m (No. 166) | trigonal | 0.00 | — | -6.554 | 2.99 |
| R-3m (No. 166) | trigonal | 0.00 | — | -6.554 | 2.99 |
| R-3m (No. 166) | trigonal | 0.00 | — | -6.554 | 2.99 |
| R3m (No. 160) | trigonal | — | — | — | 3.08 |
| R-3m (No. 166) | trigonal | — | — | — | 3.08 |
Applications
Where Al6C3N2 is used.
Frequently Asked Questions
Common questions about Al6C3N2, answered from cross-validated data.
What is Al6C3N2?
Al6C3N2 is a metastable aluminum carbonitride semiconductor used primarily in fundamental materials research.
What is Al6C3N2 used for?
What is the band gap of Al6C3N2?
Is Al6C3N2 a metal, semiconductor, or insulator?
Is Al6C3N2 thermodynamically stable?
What is the crystal structure of Al6C3N2?
What is the density of Al6C3N2?
How many polymorphs of Al6C3N2 are known?
What elements does Al6C3N2 contain?
Where does the data for Al6C3N2 come from?
How It Compares
Within the nitride semiconductors class.
Within the family of nitride semiconductors, Al6C3N2 occupies a specialized niche compared to widely utilized binary compounds like AlN or GaN. While AlN and GaN are recognized for their high thermodynamic stability and established roles in power electronics and photonics, Al6C3N2 is a metastable phase that demonstrates the structural complexity possible when carbon is introduced into the nitride lattice.
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)
- 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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
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