Ca2Cr3O8
Ca2Cr3O8 is a semiconducting, metastable spinel oxide used primarily in research aimed at developing advanced catalytic materials.
About Ca2Cr3O8
Ca2Cr3O8 is a semiconducting oxide that belongs to the broader family of spinel-related materials. As a metastable compound, it represents a unique structural configuration that is of significant interest for researchers investigating complex transition metal oxide systems.
Its electronic character and structural arrangement make it a subject of study in the field of heterogeneous catalysis. By leveraging its specific chemical composition, this material is explored for its potential to facilitate various chemical transformations in industrial and laboratory settings.
Key Properties
Cross-validated computational properties for Ca2Cr3O8, 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 Ca2Cr3O8. 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 Ca2Cr3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0454 | -2.502 | — |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0652 | -8.103 | 3.81 |
| P63mc (No. 186) | hexagonal | 0.86 | 0.1246 | -8.044 | 3.66 |
| P63mc (No. 186) | hexagonal | 0.04 | 0.1361 | -2.411 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.97 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.80 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.81 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.16 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.97 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.66 |
Applications
Where Ca2Cr3O8 is used.
Frequently Asked Questions
Common questions about Ca2Cr3O8, answered from cross-validated data.
What is Ca2Cr3O8?
Ca2Cr3O8 is a semiconducting, metastable spinel oxide used primarily in research aimed at developing advanced catalytic materials.
What is Ca2Cr3O8 used for?
What is the band gap of Ca2Cr3O8?
Is Ca2Cr3O8 a metal, semiconductor, or insulator?
Is Ca2Cr3O8 thermodynamically stable?
What is the crystal structure of Ca2Cr3O8?
How many polymorphs of Ca2Cr3O8 are known?
What elements does Ca2Cr3O8 contain?
Where does the data for Ca2Cr3O8 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized MgAl2O4 spinel or simple binary oxides like ZnO and NiO, Ca2Cr3O8 occupies a more specialized niche as a metastable phase. While perovskite-structured catalysts such as LaMnO3 or LaNiO3 are frequently favored for their robust redox properties, this compound offers a distinct structural alternative for researchers looking to tune catalytic activity through metastable phase engineering.
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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