Al2CO
Al2CO is a metastable semiconducting compound containing aluminum, carbon, and oxygen.
About Al2CO
Al2CO is a metastable compound composed of aluminum, carbon, and oxygen. As a semiconducting material, it represents an intriguing subject for research into non-traditional ternary phases that exist outside of standard thermodynamic equilibrium.
Its existence is confirmed by multiple reported structures across various databases, highlighting its role as a specialized material of interest. This compound is primarily studied for its potential electronic properties and its behavior under diverse synthetic conditions.
Key Properties
Cross-validated computational properties for Al2CO, 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 Al2CO. 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 Al2CO, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.97 | 0.0514 | -1.471 | — |
| Pna21 (No. 33) | orthorhombic | 2.66 | 0.0765 | -6.840 | 2.99 |
| — | — | 1.15 | 0.0937 | -1.342 | — |
| P-6m2 (No. 187) | hexagonal | 1.94 | 0.1351 | -1.388 | — |
| P-6m2 (No. 187) | hexagonal | 1.76 | 0.1450 | -6.772 | 3.17 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.07 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.13 |
| P-6m2 (No. 187) | hexagonal | — | — | — | 3.35 |
| P-6m2 (No. 187) | hexagonal | — | — | — | 3.17 |
| P-1 (No. 2) | triclinic | — | — | — | 3.48 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 2.99 |
| P-1 (No. 2) | triclinic | — | — | — | 3.48 |
Applications
Where Al2CO is used.
Frequently Asked Questions
Common questions about Al2CO, answered from cross-validated data.
What is Al2CO?
Al2CO is a metastable semiconducting compound containing aluminum, carbon, and oxygen.
What is Al2CO used for?
What is the band gap of Al2CO?
Is Al2CO a metal, semiconductor, or insulator?
Is Al2CO thermodynamically stable?
What is the crystal structure of Al2CO?
What is the density of Al2CO?
How many polymorphs of Al2CO are known?
What elements does Al2CO contain?
Where does the data for Al2CO come from?
How It Compares
As a unique ternary phase, Al2CO serves as an example of the complex structural landscape found in aluminum-based systems. While it lacks direct structural siblings in this context, it stands as a point of comparison for other metastable semiconductors that exhibit non-stoichiometric or unconventional bonding arrangements.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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