BaAl2O4
barium aluminate · barium monoaluminate
BaAl2O4 is a stable, insulating barium aluminate ceramic used in refractory materials and as a host for luminescent compounds.
About barium aluminate
BaAl2O4 is a robust, thermodynamically stable oxide that occupies a key position on the convex hull, indicating high structural integrity. As a wide-gap insulating material, it possesses the chemical durability required for demanding industrial environments where structural stability is paramount.
Beyond its role as a catalyst support, this compound is widely utilized in the development of advanced phosphors and refractory ceramics. Its ability to maintain phase stability under harsh conditions makes it a reliable candidate for high-performance materials science research.
Key Properties
Cross-validated computational properties for barium aluminate, 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 BaAl2O4. 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 BaAl2O4, 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. |
|---|---|---|---|---|---|
| — | — | 4.33 | 0.0000 | -3.291 | — |
| P63 (No. 173) | hexagonal | 4.28 | 0.0000 | -3.311 | — |
| P63 (No. 173) | hexagonal | 4.10 | 0.0000 | -7.620 | 4.05 |
| P6322 (No. 182) | hexagonal | 3.94 | 0.0013 | -7.619 | 4.04 |
| P6322 (No. 182) | hexagonal | 4.05 | 0.0036 | -3.307 | — |
| P6322 (No. 182) | hexagonal | 4.06 | 0.0037 | -3.307 | — |
| C2 (No. 5) | monoclinic | 3.94 | 0.0042 | -7.616 | 3.92 |
| — | — | 4.14 | 0.0050 | -3.286 | — |
| — | — | 4.54 | 0.0058 | -3.285 | — |
| — | — | 4.18 | 0.0069 | -3.284 | — |
| — | — | 4.76 | 0.0100 | -3.281 | — |
| — | — | 4.15 | 0.1850 | -3.106 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaAl2O4.
Applications
Where barium aluminate is used.
Patent Landscape
1 patent reference BaAl2O4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10279337 | NOx trap catalyst support material with improved stability against BaAl2O4 formation | — | — |
Frequently Asked Questions
Common questions about barium aluminate, answered from cross-validated data.
What is BaAl2O4?
BaAl2O4 is a stable, insulating barium aluminate ceramic used in refractory materials and as a host for luminescent compounds.
What is BaAl2O4 used for?
What is the band gap of BaAl2O4?
Is BaAl2O4 a metal, semiconductor, or insulator?
Is BaAl2O4 thermodynamically stable?
What is the crystal structure of BaAl2O4?
What is the density of BaAl2O4?
How many polymorphs of BaAl2O4 are known?
How is BaAl2O4 synthesized?
What elements does BaAl2O4 contain?
Where does the data for BaAl2O4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse family of spinel and related oxide catalysts, BaAl2O4 is distinguished by its insulating electronic character, contrasting sharply with the conductive or semiconducting nature of transition-metal-based siblings like LaNiO3 or CuO. While MgAl2O4 serves as a classic structural spinel, BaAl2O4 offers unique lattice properties that provide a distinct alternative for specialized catalytic and optical host applications.
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)
- 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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