CaYAl3O7
CaYAl3O7 is a stable, wide-band-gap insulating oxide compound composed of calcium, yttrium, aluminum, and oxygen.
About CaYAl3O7
CaYAl3O7 is an insulating oxide composed of calcium, yttrium, aluminum, and oxygen. Its electronic structure is characterized by a wide band gap, which is typical for stable, insulating complex oxides used in optical and dielectric applications.
Due to its near-hull thermodynamic stability, this compound is considered a viable candidate for experimental synthesis. Its structural integrity and electronic properties suggest potential utility in specialized ceramic or host-lattice applications where insulating behavior is required.
Key Properties
Cross-validated computational properties for CaYAl3O7, aggregated across 1 database.
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 CaYAl3O7. 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 CaYAl3O7, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 4.28 | 0.0226 | -8.084 | 3.47 |
| Cmm2 (No. 35) | orthorhombic | 4.30 | 0.0231 | -3.437 | — |
| Cmm2 (No. 35) | orthorhombic | 4.20 | 0.0258 | -8.081 | 3.48 |
| P-421m (No. 113) | tetragonal | — | — | — | 3.60 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaYAl3O7.
Applications
Where CaYAl3O7 is used.
Frequently Asked Questions
Common questions about CaYAl3O7, answered from cross-validated data.
What is CaYAl3O7?
CaYAl3O7 is a stable, wide-band-gap insulating oxide compound composed of calcium, yttrium, aluminum, and oxygen.
What is CaYAl3O7 used for?
What is the band gap of CaYAl3O7?
Is CaYAl3O7 a metal, semiconductor, or insulator?
Is CaYAl3O7 thermodynamically stable?
What is the crystal structure of CaYAl3O7?
What is the density of CaYAl3O7?
How is CaYAl3O7 synthesized?
What elements does CaYAl3O7 contain?
Where does the data for CaYAl3O7 come from?
How It Compares
As a complex oxide, CaYAl3O7 represents a specific stoichiometry within the broader family of aluminate-based ceramics. While it currently stands as a distinct composition, its stability profile places it among other synthesizable oxide phases that are frequently explored for their structural robustness and insulating characteristics.
Data sources & attribution
- 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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