CaCr2O4
CaCr2O4 is a thermodynamically stable, semiconducting spinel oxide used in advanced catalytic research.
About CaCr2O4
CaCr2O4 is a thermodynamically stable oxide that sits firmly on the convex hull, indicating robust structural integrity. As a member of the spinel oxide family, it exhibits semiconducting electronic behavior, which is a critical characteristic for materials involved in charge-transfer processes during catalytic cycles. Its structural versatility is highlighted by a high number of reported configurations across major materials databases. This compound is primarily investigated for its potential in specialized catalytic roles where stable, semiconducting oxides are required to facilitate complex chemical transformations. Its ability to maintain phase stability under varying conditions makes it a subject of interest for researchers optimizing long-term performance in industrial chemical processes.
Key Properties
Cross-validated computational properties for CaCr2O4, 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 CaCr2O4. 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 CaCr2O4, 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 | 0.73 | 0.0000 | -2.524 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -8.593 | 4.80 |
| — | — | 2.37 | 0.0012 | -2.752 | — |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0200 | -8.573 | 4.19 |
| — | — | 2.75 | 0.0222 | -2.731 | — |
| — | — | 2.87 | 0.0247 | -2.729 | — |
| Fd-3m (No. 227) | cubic | 2.11 | 0.0470 | -8.546 | 4.02 |
| Cmcm (No. 63) | orthorhombic | 0.32 | 0.0686 | -2.455 | — |
| Cmcm (No. 63) | orthorhombic | 2.10 | 0.0746 | -8.518 | 4.56 |
| Fd-3m (No. 227) | cubic | 0.96 | 0.0810 | -2.443 | — |
| P3m1 (No. 156) | trigonal | 1.00 | 0.0901 | -8.503 | 4.01 |
| R3m (No. 160) | trigonal | 2.26 | 0.1018 | -8.491 | 3.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCr2O4.
Applications
Where CaCr2O4 is used.
Frequently Asked Questions
Common questions about CaCr2O4, answered from cross-validated data.
What is CaCr2O4?
CaCr2O4 is a thermodynamically stable, semiconducting spinel oxide used in advanced catalytic research.
What is CaCr2O4 used for?
What is the band gap of CaCr2O4?
Is CaCr2O4 a metal, semiconductor, or insulator?
Is CaCr2O4 thermodynamically stable?
What is the crystal structure of CaCr2O4?
What is the density of CaCr2O4?
How many polymorphs of CaCr2O4 are known?
How is CaCr2O4 synthesized?
What elements does CaCr2O4 contain?
Where does the data for CaCr2O4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and transition metal oxides, CaCr2O4 occupies a distinct niche compared to simpler binary oxides like NiO or ZnO. While materials such as MgAl2O4 are frequently utilized for their insulating properties and structural support, CaCr2O4 leverages its semiconducting nature to potentially engage in more active electronic participation during catalysis, placing it in a functional category closer to complex perovskite-structured catalysts like LaMnO3 or LaNiO3.
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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