Ca4Al6O13
Ca4Al6O13 is a stable, wide-gap insulating oxide compound used in the study of spinel-based catalytic materials.
About Ca4Al6O13
Ca4Al6O13 is a complex oxide belonging to the spinel-related catalyst family. As a wide-gap insulating material, it exhibits distinct electronic properties that differentiate it from more conductive metallic oxides, making it a subject of interest for specialized catalytic research.
This compound is characterized by its near-hull thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. Its structural profile is supported by multiple reported configurations, positioning it as a stable building block for functional ceramic materials.
Key Properties
Cross-validated computational properties for Ca4Al6O13, aggregated across 3 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 Ca4Al6O13. 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 Ca4Al6O13, 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. |
|---|---|---|---|---|---|
| — | — | 4.35 | 0.0085 | -3.290 | — |
| I-43m (No. 217) | cubic | 3.94 | 0.0135 | -7.560 | 2.58 |
| Pbcn (No. 60) | orthorhombic | 3.86 | 0.0410 | -7.532 | 3.46 |
| I-43m (No. 217) | cubic | 3.62 | 0.1590 | -7.414 | 2.74 |
| — | — | 4.11 | 0.1608 | -3.138 | — |
| I-43m (No. 217) | cubic | 4.10 | 0.1737 | -3.158 | — |
| I-43m (No. 217) | cubic | — | — | — | 2.52 |
| I-43m (No. 217) | cubic | — | — | — | 2.63 |
| I-43m (No. 217) | cubic | — | — | — | 2.58 |
| I-43m (No. 217) | cubic | — | — | — | 2.81 |
| Pbcn (No. 60) | orthorhombic | — | — | — | 3.55 |
| I-43m (No. 217) | cubic | — | — | — | 2.74 |
Applications
Where Ca4Al6O13 is used.
Frequently Asked Questions
Common questions about Ca4Al6O13, answered from cross-validated data.
What is Ca4Al6O13?
Ca4Al6O13 is a stable, wide-gap insulating oxide compound used in the study of spinel-based catalytic materials.
What is Ca4Al6O13 used for?
What is the band gap of Ca4Al6O13?
Is Ca4Al6O13 a metal, semiconductor, or insulator?
Is Ca4Al6O13 thermodynamically stable?
What is the crystal structure of Ca4Al6O13?
What is the density of Ca4Al6O13?
How many polymorphs of Ca4Al6O13 are known?
What elements does Ca4Al6O13 contain?
Where does the data for Ca4Al6O13 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel oxides and related catalysts, Ca4Al6O13 occupies a niche role compared to more common transition metal-based catalysts like CuO or NiO. While materials such as MgAl2O4 are widely recognized for their structural robustness, Ca4Al6O13 offers a distinct calcium-aluminate framework that provides a different chemical environment for surface-active processes.
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)
- 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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