AlBiO3
AlBiO3 is a metastable, wide-gap insulating oxide that serves as a specialized catalyst in materials research.
About AlBiO3
AlBiO3 is a complex oxide belonging to the spinel-related family, characterized by its wide-gap insulating electronic nature. As a metastable phase, it represents a unique structural arrangement that offers distinct catalytic pathways compared to more conventional, highly stable oxide materials. Its synthesis and characterization are subjects of ongoing interest in materials science due to the specific coordination environments provided by the aluminum and bismuth cations.
This compound is primarily investigated for its role in specialized catalytic processes where precise electronic control is required. Because of its metastable status, it is often explored in experimental settings to understand how structural defects and non-equilibrium states influence catalytic activity, making it a specialized candidate for research into novel chemical transformations.
Key Properties
Cross-validated computational properties for AlBiO3, 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 AlBiO3. 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 AlBiO3, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 2.92 | 0.0255 | -2.327 | — |
| — | — | 2.14 | 0.0502 | -2.338 | — |
| R3c (No. 161) | trigonal | 2.87 | 0.0533 | -6.996 | 8.30 |
| — | — | 2.98 | 0.0591 | -2.329 | — |
| — | — | 2.66 | 0.0634 | -2.325 | — |
| — | — | 2.65 | 0.0689 | -2.319 | — |
| — | — | 2.65 | 0.0695 | -2.319 | — |
| Pm-3m (No. 221) | cubic | 1.57 | 0.0745 | -2.278 | — |
| P21/c (No. 14) | monoclinic | 3.05 | 0.0783 | -6.971 | 6.64 |
| — | — | 1.87 | 0.0784 | -2.310 | — |
| — | — | 2.65 | 0.0789 | -2.309 | — |
| Pm-3m (No. 221) | cubic | 2.06 | 0.0828 | -2.270 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting AlBiO3.
Applications
Where AlBiO3 is used.
Frequently Asked Questions
Common questions about AlBiO3, answered from cross-validated data.
What is AlBiO3?
AlBiO3 is a metastable, wide-gap insulating oxide that serves as a specialized catalyst in materials research.
What is AlBiO3 used for?
What is the band gap of AlBiO3?
Is AlBiO3 a metal, semiconductor, or insulator?
Is AlBiO3 thermodynamically stable?
What is the crystal structure of AlBiO3?
How many polymorphs of AlBiO3 are known?
How is AlBiO3 synthesized?
What elements does AlBiO3 contain?
Where does the data for AlBiO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 or the robust binary oxides like ZnO and NiO, AlBiO3 occupies a more precarious thermodynamic position. While LaAlO3 and other perovskite-structured aluminates are frequently employed for their structural rigidity, AlBiO3 offers a different structural motif that allows for unique surface reactivity, distinguishing it from the more common, thermodynamically favored members of the spinel and perovskite oxide classes.
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)
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