Al2CdO4
Al2CdO4 is a semiconducting spinel oxide that is theoretically stable enough to be synthesized for potential use in catalytic applications.
About Al2CdO4
Al2CdO4 belongs to the spinel oxide class, characterized by its semiconducting electronic nature. As a near-hull material, it is considered a promising candidate for synthesis and experimental investigation in catalytic systems.
Its structural arrangement allows for unique surface interactions, making it a subject of interest for researchers looking to optimize chemical processes. The compound leverages its specific spinel framework to facilitate reactivity in various industrial and laboratory environments.
Key Properties
Cross-validated computational properties for Al2CdO4, aggregated across 4 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 Al2CdO4. 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 Al2CdO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.90 | 0.0122 | -2.674 | — |
| — | — | 3.04 | 0.0125 | -2.674 | — |
| — | — | 2.99 | 0.0150 | -2.671 | — |
| Fd-3m (No. 227) | cubic | 2.68 | 0.0242 | -6.855 | 5.02 |
| Fd-3m (No. 227) | cubic | 2.98 | 0.0248 | -2.677 | — |
| — | — | 2.19 | 0.0721 | -2.614 | — |
| R-3 (No. 148) | trigonal | — | — | — | 4.11 |
| Fd-3m (No. 227) | cubic | — | — | — | — |
Applications
Where Al2CdO4 is used.
Frequently Asked Questions
Common questions about Al2CdO4, answered from cross-validated data.
What is Al2CdO4?
Al2CdO4 is a semiconducting spinel oxide that is theoretically stable enough to be synthesized for potential use in catalytic applications.
What is Al2CdO4 used for?
What is the band gap of Al2CdO4?
Is Al2CdO4 a metal, semiconductor, or insulator?
Is Al2CdO4 thermodynamically stable?
What is the crystal structure of Al2CdO4?
What is the density of Al2CdO4?
How many polymorphs of Al2CdO4 are known?
What elements does Al2CdO4 contain?
Where does the data for Al2CdO4 come from?
How It Compares
Within the spinel oxide catalysts class.
While common spinel oxides like MgAl2O4 are frequently utilized for their structural robustness, Al2CdO4 occupies a distinct niche within the class due to its semiconducting properties, which contrast with the more insulating nature of standard aluminates and the varied magnetic or conductive behaviors seen in transition metal-based oxides like LaNiO3 or ZnO.
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)
- 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)
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