BaY2O4
BaY2O4 is a stable, insulating ternary oxide composed of barium, yttrium, and oxygen.
About BaY2O4
BaY2O4 is a complex oxide composed of barium, yttrium, 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.
This material functions as a wide-band-gap insulator, a characteristic that makes it an interesting candidate for electronic and optical applications where insulating behavior is required. Its composition suggests potential utility in specialized ceramic or dielectric research.
Key Properties
Cross-validated computational properties for BaY2O4, 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 BaY2O4. 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 BaY2O4, 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 | 3.32 | 0.0000 | -3.576 | — |
| Pnma (No. 62) | orthorhombic | 3.25 | 0.0000 | -8.606 | 5.74 |
| — | — | 3.44 | 0.0001 | -3.501 | — |
| — | — | 3.64 | 0.0043 | -3.497 | — |
| — | — | 2.65 | 0.1554 | -3.345 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaY2O4.
Applications
Where BaY2O4 is used.
Frequently Asked Questions
Common questions about BaY2O4, answered from cross-validated data.
What is BaY2O4?
BaY2O4 is a stable, insulating ternary oxide composed of barium, yttrium, and oxygen.
What is BaY2O4 used for?
What is the band gap of BaY2O4?
Is BaY2O4 a metal, semiconductor, or insulator?
Is BaY2O4 thermodynamically stable?
What is the crystal structure of BaY2O4?
How many polymorphs of BaY2O4 are known?
How is BaY2O4 synthesized?
What elements does BaY2O4 contain?
Where does the data for BaY2O4 come from?
How It Compares
As a distinct oxide phase, BaY2O4 occupies a specific niche in inorganic material design. Unlike more common binary oxides, this ternary compound offers a unique structural framework that highlights the diversity of barium-yttrium-oxygen chemistry.
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)
Analyze BaY2O4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →