CaCr2O5
CaCr2O5 is a semiconducting calcium chromium oxide investigated for its potential role in catalytic material systems.
About CaCr2O5
CaCr2O5 is a semiconducting oxide that belongs to the broader category of spinel-related materials. Its complex structural arrangement reflects the diverse coordination environments possible for chromium-based oxides, making it a subject of interest for researchers investigating transition metal oxide catalysts.
While it sits above the thermodynamic hull, indicating potential metastability under standard conditions, its existence across multiple structural configurations highlights the intricate phase space of calcium-chromium oxides. Understanding its electronic properties is essential for evaluating its performance in chemical transformation processes.
Key Properties
Cross-validated computational properties for CaCr2O5, aggregated across 3 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 CaCr2O5. 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 CaCr2O5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1011 | -2.364 | — |
| Pmmn (No. 59) | orthorhombic | 0.58 | 0.1848 | -8.074 | 3.59 |
| Cmcm (No. 63) | orthorhombic | 0.50 | 0.2277 | -8.031 | 3.15 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.59 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.72 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.97 |
Applications
Where CaCr2O5 is used.
Frequently Asked Questions
Common questions about CaCr2O5, answered from cross-validated data.
What is CaCr2O5?
CaCr2O5 is a semiconducting calcium chromium oxide investigated for its potential role in catalytic material systems.
What is CaCr2O5 used for?
What is the band gap of CaCr2O5?
Is CaCr2O5 a metal, semiconductor, or insulator?
Is CaCr2O5 thermodynamically stable?
What is the crystal structure of CaCr2O5?
How many polymorphs of CaCr2O5 are known?
What elements does CaCr2O5 contain?
Where does the data for CaCr2O5 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike highly stable and widely utilized spinel structures such as MgAl2O4, CaCr2O5 exhibits greater thermodynamic complexity. While simple binary oxides like NiO or ZnO are standard benchmarks for catalytic activity, this ternary phase offers a more nuanced electronic landscape that distinguishes it from the more conventional perovskite-structured counterparts like LaAlO3 or LaMnO3.
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)
- 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.
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