YAlO3
Yttrium aluminum perovskite · YAP, YALO
Yttrium aluminum perovskite is a stable, insulating oxide used primarily as an optical host material and specialized catalyst support.
About Yttrium aluminum perovskite
Yttrium aluminum perovskite is a structurally versatile oxide that functions as a wide-gap insulator. Its robust framework and near-hull stability make it a reliable material for high-temperature environments and specialized optical components.
Beyond its structural utility, this compound serves as a critical host material and catalyst support. Its ability to maintain phase integrity under various conditions allows it to perform effectively in demanding industrial and research applications where electronic insulation is required.
Key Properties
Cross-validated computational properties for Yttrium aluminum perovskite, 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 YAlO3. 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 YAlO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.70 | 0.0000 | -3.635 | — |
| Pnma (No. 62) | orthorhombic | 5.54 | 0.0188 | -8.732 | 5.36 |
| — | — | 5.88 | 0.0189 | -3.558 | — |
| R-3c (No. 167) | trigonal | 5.13 | 0.0281 | -3.607 | — |
| — | — | 4.61 | 0.0429 | -3.534 | — |
| — | — | 4.66 | 0.0430 | -3.534 | — |
| — | — | 5.19 | 0.0436 | -3.533 | — |
| R-3c (No. 167) | trigonal | 4.98 | 0.0458 | -8.705 | 5.23 |
| Cmcm (No. 63) | orthorhombic | 4.06 | 0.0604 | -8.690 | 4.11 |
| — | — | 3.91 | 0.0644 | -3.512 | — |
| P63/mmc (No. 194) | hexagonal | 3.98 | 0.1011 | -3.534 | — |
| P63/mmc (No. 194) | hexagonal | 3.50 | 0.1022 | -8.649 | 4.50 |
Synthesis Routes
Literature-extracted synthesis procedures targeting YAlO3.
Applications
Where Yttrium aluminum perovskite is used.
Frequently Asked Questions
Common questions about Yttrium aluminum perovskite, answered from cross-validated data.
What is YAlO3?
Yttrium aluminum perovskite is a stable, insulating oxide used primarily as an optical host material and specialized catalyst support.
What is YAlO3 used for?
What is the band gap of YAlO3?
Is YAlO3 a metal, semiconductor, or insulator?
Is YAlO3 thermodynamically stable?
What is the crystal structure of YAlO3?
How many polymorphs of YAlO3 are known?
How is YAlO3 synthesized?
What elements does YAlO3 contain?
Where does the data for YAlO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike transition metal-based oxides in this class such as CuO or NiO, which are often valued for their redox activity and conductivity, YAlO3 is characterized by its insulating nature. It shares more structural commonality with LaAlO3, another stable aluminate perovskite, rather than the more reactive spinel structures like MgAl2O4.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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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