Y3Sc2Al3O12
Y3Sc2Al3O12 is a thermodynamically stable, insulating complex oxide composed of yttrium, scandium, aluminum, and oxygen.
About Y3Sc2Al3O12
Y3Sc2Al3O12 is a complex oxide composed of yttrium, scandium, aluminum, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its insulating nature and wide-band-gap electronic character make it an intriguing candidate for specialized dielectric or optical applications where electronic transparency is required. The material is characterized by a well-defined structural profile, with multiple reported configurations that highlight its versatility in solid-state chemistry.
Key Properties
Cross-validated computational properties for Y3Sc2Al3O12, aggregated across 2 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 Y3Sc2Al3O12. 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 Y3Sc2Al3O12, 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. |
|---|---|---|---|---|---|
| — | — | 4.72 | 0.0000 | -3.645 | — |
| Ia-3d (No. 230) | cubic | 4.46 | 0.0000 | -3.693 | — |
| Ia-3d (No. 230) | cubic | 4.27 | 0.0000 | -8.942 | 4.34 |
| Ia-3d (No. 230) | cubic | 4.46 | 0.0001 | -3.693 | — |
| Ia-3d (No. 230) | cubic | — | — | — | 4.53 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Y3Sc2Al3O12.
Applications
Where Y3Sc2Al3O12 is used.
Frequently Asked Questions
Common questions about Y3Sc2Al3O12, answered from cross-validated data.
What is Y3Sc2Al3O12?
Y3Sc2Al3O12 is a thermodynamically stable, insulating complex oxide composed of yttrium, scandium, aluminum, and oxygen.
What is Y3Sc2Al3O12 used for?
What is the band gap of Y3Sc2Al3O12?
Is Y3Sc2Al3O12 a metal, semiconductor, or insulator?
Is Y3Sc2Al3O12 thermodynamically stable?
What is the crystal structure of Y3Sc2Al3O12?
How many polymorphs of Y3Sc2Al3O12 are known?
How is Y3Sc2Al3O12 synthesized?
What elements does Y3Sc2Al3O12 contain?
Where does the data for Y3Sc2Al3O12 come from?
How It Compares
As a member of the complex oxide family, Y3Sc2Al3O12 occupies a distinct niche due to its specific combination of rare-earth and transition metal cations. Unlike simpler binary oxides, this quaternary compound leverages the structural stability provided by its unique stoichiometry to maintain its position on the convex hull, serving as a benchmark for stability in multi-component oxide systems.
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)
- 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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