CaCrO3
CaCrO3 is a metastable, semiconducting calcium chromium oxide used in specialized catalytic research.
About CaCrO3
CaCrO3 is a complex oxide featuring calcium and chromium that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized material of interest for researchers investigating the interplay between structural geometry and catalytic activity.
This compound is primarily utilized in advanced materials research where its specific electronic state is leveraged for catalytic applications. Its structural diversity, evidenced by multiple reported configurations, makes it a subject of significant interest for those exploring tunable oxide catalysts.
Key Properties
Cross-validated computational properties for CaCrO3, 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 CaCrO3. 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 CaCrO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.666 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.666 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0125 | -2.654 | — |
| — | — | 0.54 | 0.0537 | -2.612 | — |
| Pnma (No. 62) | orthorhombic | 0.39 | 0.0651 | -7.919 | 4.22 |
| — | — | 0.00 | 0.0823 | -2.583 | — |
| — | — | 0.00 | 0.1003 | -2.565 | — |
| — | — | 0.00 | 0.1005 | -2.565 | — |
| — | — | 0.00 | 0.1082 | -2.557 | — |
| — | — | 0.00 | 0.1126 | -2.553 | — |
| — | — | 0.00 | 0.1462 | -2.520 | — |
| — | — | 0.00 | 0.1626 | -2.503 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCrO3.
Applications
Where CaCrO3 is used.
Frequently Asked Questions
Common questions about CaCrO3, answered from cross-validated data.
What is CaCrO3?
CaCrO3 is a metastable, semiconducting calcium chromium oxide used in specialized catalytic research.
What is CaCrO3 used for?
What is the band gap of CaCrO3?
Is CaCrO3 a metal, semiconductor, or insulator?
Is CaCrO3 thermodynamically stable?
What is the crystal structure of CaCrO3?
How many polymorphs of CaCrO3 are known?
How is CaCrO3 synthesized?
What elements does CaCrO3 contain?
Where does the data for CaCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel and related oxide catalysts, CaCrO3 occupies a distinct niche compared to highly stable insulators like MgAl2O4 or Al2O3. While materials like LaNiO3 or LaMnO3 often dominate in perovskite-related catalytic studies, CaCrO3 provides a unique semiconducting alternative that bridges the gap between simple binary oxides like NiO or ZnO and more complex mixed-metal systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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