CaIrO3
calcium iridate · post-perovskite calcium iridate
CaIrO3 is a thermodynamically stable, metallic calcium-iridium oxide primarily utilized as a catalyst for oxygen-evolution reactions.
About calcium iridate
CaIrO3 is a metallic oxide that sits firmly on the thermodynamic convex hull, indicating exceptional structural stability. As a member of the iridium-based oxide family, it is recognized for its robust performance in electrochemical environments where durability is paramount.
This compound is primarily investigated for its role in oxygen-evolution catalysis, leveraging the unique electronic properties of iridium to facilitate efficient charge transfer. Its structural versatility, evidenced by a wide variety of reported configurations, makes it a subject of intense interest for advanced energy conversion technologies.
Key Properties
Cross-validated computational properties for calcium iridate, 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 CaIrO3. 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 CaIrO3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -7.240 | 8.15 |
| — | — | 0.00 | 0.0000 | -1.942 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -1.917 | — |
| — | — | 0.00 | 0.0007 | -1.941 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0245 | -7.215 | 8.14 |
| — | — | 0.00 | 0.0262 | -1.915 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0306 | -1.886 | — |
| — | — | 0.00 | 0.0655 | -1.876 | — |
| — | — | 0.00 | 0.0686 | -1.873 | — |
| — | — | 0.00 | 0.0782 | -1.863 | — |
| — | — | 0.00 | 0.1170 | -1.825 | — |
| — | — | 0.00 | 0.2727 | -1.669 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaIrO3.
Applications
Where calcium iridate is used.
Frequently Asked Questions
Common questions about calcium iridate, answered from cross-validated data.
What is CaIrO3?
CaIrO3 is a thermodynamically stable, metallic calcium-iridium oxide primarily utilized as a catalyst for oxygen-evolution reactions.
What is CaIrO3 used for?
What is the band gap of CaIrO3?
Is CaIrO3 a metal, semiconductor, or insulator?
Is CaIrO3 thermodynamically stable?
What is the crystal structure of CaIrO3?
What is the density of CaIrO3?
How many polymorphs of CaIrO3 are known?
How is CaIrO3 synthesized?
What elements does CaIrO3 contain?
Where does the data for CaIrO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the more common lithium-based transition metal oxides such as LiCoO2 or LiMn2O4, which are typically utilized for their intercalation properties in battery cathodes, CaIrO3 functions as a metallic catalyst. While perovskite-structured oxides like LaMnO3 are frequently studied for their magnetic and catalytic behavior, CaIrO3 distinguishes itself through its metallic character and its tendency to adopt the post-perovskite phase, providing a unique electronic environment for surface-active oxygen evolution.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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