Ca2Cr2O5
Ca2Cr2O5 is a semiconducting calcium-chromium oxide that exists as a metastable phase within the broader category of spinel-related catalytic materials.
About Ca2Cr2O5
Ca2Cr2O5 is a complex oxide featuring calcium and chromium, categorized within the diverse family of spinel oxide catalysts. As a semiconducting material, it exhibits unique electronic properties that are of significant interest for fundamental research into transition metal oxide behavior.
Despite its structural diversity, with multiple reported configurations across databases, this compound is identified as being above the thermodynamic hull. This indicates that it is a metastable phase, making it a subject of intrigue for materials scientists studying synthesis pathways and stability constraints in oxide systems.
Key Properties
Cross-validated computational properties for Ca2Cr2O5, aggregated across 4 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 Ca2Cr2O5. 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 Ca2Cr2O5, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.00 | 0.1335 | -2.557 | — |
| Ima2 (No. 46) | orthorhombic | 0.90 | 0.1676 | -8.023 | 3.80 |
| Pbam (No. 55) | orthorhombic | 0.80 | 0.1836 | -8.007 | 4.00 |
| — | — | 0.00 | 0.2390 | -2.613 | — |
| Ima2 (No. 46) | orthorhombic | — | — | — | 4.11 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.29 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 3.97 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.00 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.16 |
| Ima2 (No. 46) | orthorhombic | — | — | — | 3.80 |
Applications
Where Ca2Cr2O5 is used.
Frequently Asked Questions
Common questions about Ca2Cr2O5, answered from cross-validated data.
What is Ca2Cr2O5?
Ca2Cr2O5 is a semiconducting calcium-chromium oxide that exists as a metastable phase within the broader category of spinel-related catalytic materials.
What is Ca2Cr2O5 used for?
What is the band gap of Ca2Cr2O5?
Is Ca2Cr2O5 a metal, semiconductor, or insulator?
Is Ca2Cr2O5 thermodynamically stable?
What is the crystal structure of Ca2Cr2O5?
What is the density of Ca2Cr2O5?
How many polymorphs of Ca2Cr2O5 are known?
What elements does Ca2Cr2O5 contain?
Where does the data for Ca2Cr2O5 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the class of spinel and related oxide catalysts, Ca2Cr2O5 occupies a distinct position compared to more robust, thermodynamically stable members like MgAl2O4 or simple binary oxides such as NiO and ZnO. While many of its siblings are widely utilized for their structural stability, Ca2Cr2O5 represents a more challenging, metastable phase that requires precise control during synthesis compared to the highly stable perovskite-structured LaAlO3.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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