AlClO
AlClO is a thermodynamically stable, insulating spinel oxide catalyst utilized in advanced materials research.
About AlClO
AlClO is a distinct member of the spinel oxide catalyst family, characterized by its wide-band-gap insulating electronic nature. Its position on the convex hull confirms it as a thermodynamically stable phase, making it a robust candidate for specialized catalytic applications where structural durability is paramount.
Given its structural classification, this compound plays a vital role in research exploring non-traditional oxide catalysts. Its stability and insulating character distinguish it from more common metallic or semiconducting oxides, providing a unique platform for studying surface reactivity in complex chemical environments.
Key Properties
Cross-validated computational properties for AlClO, 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 AlClO. 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 AlClO, 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. |
|---|---|---|---|---|---|
| — | — | 5.93 | 0.0000 | -2.608 | — |
| Pmmn (No. 59) | orthorhombic | 5.72 | 0.0000 | -2.556 | — |
| Pmmn (No. 59) | orthorhombic | 5.94 | 0.0057 | -2.550 | — |
| Pmmn (No. 59) | orthorhombic | 5.59 | 0.1968 | -6.095 | 2.89 |
| Pm (No. 6) | monoclinic | 1.56 | 0.6194 | -1.937 | — |
| Cmmm (No. 65) | orthorhombic | 2.83 | 0.7618 | -1.794 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.3531 | -0.203 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.31 |
| P-1 (No. 2) | triclinic | — | — | — | 2.33 |
| Pmma (No. 51) | orthorhombic | — | — | — | 2.70 |
| P-1 (No. 2) | triclinic | — | — | — | 2.78 |
| Pmma (No. 51) | orthorhombic | — | — | — | 2.60 |
Applications
Where AlClO is used.
Frequently Asked Questions
Common questions about AlClO, answered from cross-validated data.
What is AlClO?
AlClO is a thermodynamically stable, insulating spinel oxide catalyst utilized in advanced materials research.
What is AlClO used for?
What is the band gap of AlClO?
Is AlClO a metal, semiconductor, or insulator?
Is AlClO thermodynamically stable?
What is the crystal structure of AlClO?
How many polymorphs of AlClO are known?
What elements does AlClO contain?
Where does the data for AlClO come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly conductive or semiconducting transition metal oxides such as NiO, CuO, or LaNiO3, AlClO functions as a stable insulator. While it shares the spinel-related structural framework found in materials like MgAl2O4 or Al2O3, its specific elemental composition offers a different chemical reactivity profile compared to the perovskite-structured LaMnO3 or LaAlO3.
Related Compounds
Other Spinel Oxide Catalysts 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)
- 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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