BaIrO3
BaIrO3 is a thermodynamically stable, metallic iridium-based oxide utilized in the development of advanced oxygen-evolution catalysts.
About BaIrO3
BaIrO3 is a metallic oxide that occupies a stable position on the convex hull, making it a robust candidate for catalytic studies. Its electronic character, defined by a lack of a band gap, facilitates efficient electron transfer, which is a critical requirement for high-performance oxygen-evolution catalysts.
This compound is of significant interest in electrochemistry due to its structural versatility, as evidenced by its presence in numerous reported experimental structures. It serves as a fundamental material for researchers investigating the relationship between iridium-based oxide frameworks and catalytic activity in energy storage and conversion systems.
Key Properties
Cross-validated computational properties for BaIrO3, aggregated across 7 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 BaIrO3. 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 BaIrO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.852 | — |
| — | — | 0.00 | 0.0096 | -1.843 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0163 | -7.127 | 8.80 |
| — | — | 0.00 | 0.0192 | -1.833 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0200 | -1.794 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0472 | -7.096 | 8.83 |
| — | — | 0.00 | 0.0500 | -1.802 | — |
| — | — | 0.00 | 0.0908 | -1.762 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1225 | -1.692 | — |
| — | — | 0.00 | 0.1253 | -1.727 | — |
| — | — | 0.00 | 0.1259 | -1.726 | — |
| — | — | 0.00 | 0.1271 | -1.725 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaIrO3.
Applications
Where BaIrO3 is used.
Frequently Asked Questions
Common questions about BaIrO3, answered from cross-validated data.
What is BaIrO3?
BaIrO3 is a thermodynamically stable, metallic iridium-based oxide utilized in the development of advanced oxygen-evolution catalysts.
What is BaIrO3 used for?
What is the band gap of BaIrO3?
Is BaIrO3 a metal, semiconductor, or insulator?
Is BaIrO3 thermodynamically stable?
What is the crystal structure of BaIrO3?
How many polymorphs of BaIrO3 are known?
How is BaIrO3 synthesized?
What elements does BaIrO3 contain?
Where does the data for BaIrO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithium-based transition metal oxides such as LiCoO2 or LiMn2O4, which are primarily studied for their intercalation properties in battery cathodes, BaIrO3 is distinguished by its metallic nature and its specific role in oxygen-evolution catalysis. While perovskite-related oxides like LaNiO3 share similar structural motifs, BaIrO3 leverages the unique electronic configuration of iridium to provide a distinct catalytic pathway compared to the more common first-row transition metal oxides.
Related Compounds
Other Oxide Oxygen-Evolution 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
Analyze BaIrO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →