AlBO3
aluminum borate · aluminum orthoborate
AlBO3 is a metastable, insulating aluminum borate compound categorized within the spinel oxide class of materials.
About aluminum borate
AlBO3 is a metastable inorganic compound belonging to the broader family of spinel oxide catalysts. Characterized by its wide-band-gap insulating electronic structure, it represents a unique architectural variation within the oxide landscape, offering distinct structural pathways compared to more common transition metal oxides.
Its role as a catalyst is defined by its specific atomic arrangement and thermodynamic profile. While it remains a subject of ongoing research, its potential utility lies in high-temperature chemical processes where stable, insulating oxide frameworks are required to facilitate specific surface reactions.
Key Properties
Cross-validated computational properties for aluminum borate, aggregated across 5 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 AlBO3. 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 AlBO3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 6.07 | 0.0000 | -2.958 | — |
| — | — | — | 0.0288 | -2.954 | — |
| R-3c (No. 167) | trigonal | 5.84 | 0.0329 | -8.172 | 3.50 |
| — | — | 3.89 | 0.5835 | -2.399 | — |
| — | — | 0.00 | 1.6128 | -1.370 | — |
| — | — | 0.29 | 1.7234 | -1.259 | — |
| — | — | 0.00 | 2.4086 | -0.574 | — |
| R-3c (No. 167) | trigonal | — | — | — | 3.60 |
| R-3c (No. 167) | trigonal | — | — | — | 3.60 |
| R-3c (No. 167) | trigonal | — | — | — | 3.60 |
| R-3c (No. 167) | trigonal | — | — | — | 3.60 |
| R-3c (No. 167) | trigonal | — | — | — | 3.60 |
Applications
Where aluminum borate is used.
Frequently Asked Questions
Common questions about aluminum borate, answered from cross-validated data.
What is AlBO3?
AlBO3 is a metastable, insulating aluminum borate compound categorized within the spinel oxide class of materials.
What is AlBO3 used for?
What is the band gap of AlBO3?
Is AlBO3 a metal, semiconductor, or insulator?
Is AlBO3 thermodynamically stable?
What is the crystal structure of AlBO3?
How many polymorphs of AlBO3 are known?
What elements does AlBO3 contain?
Where does the data for AlBO3 come from?
How It Compares
Within the spinel oxide catalysts class.
In contrast to highly stable, widely utilized spinel structures like MgAl2O4 or simple binary oxides such as ZnO and NiO, AlBO3 exists in a metastable state. While compounds like LaMnO3 or LaNiO3 are frequently employed for their complex electronic and magnetic properties in catalysis, AlBO3 provides a distinct, insulating alternative that lacks the metallic or semi-metallic character found in many of its perovskite-structured siblings.
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)
- 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)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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