CaCrO2
CaCrO2 is a metastable semiconducting oxide catalyst used in advanced materials research.
About CaCrO2
CaCrO2 is a semiconducting oxide that belongs to the broader family of spinel-related catalysts. Its metastable nature makes it an intriguing subject for materials scientists looking to tune electronic properties for specific chemical reactions.
Because of its complex structural landscape, this compound is frequently studied for its potential in surface-mediated processes. Its electronic character positions it as a candidate for applications where controlled charge transfer is essential for catalytic efficiency.
Key Properties
Cross-validated computational properties for CaCrO2, 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 CaCrO2. 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 CaCrO2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.72 | 0.0836 | -7.994 | 3.93 |
| P21/m (No. 11) | monoclinic | 1.57 | 0.1211 | -7.957 | 3.79 |
| P21/m (No. 11) | monoclinic | 0.22 | 0.2843 | -2.279 | — |
| P-1 (No. 2) | triclinic | 0.69 | 0.3119 | -7.766 | 3.26 |
| P-1 (No. 2) | triclinic | 1.10 | 0.3167 | -7.761 | 3.41 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3300 | -7.748 | 3.35 |
| R-3m (No. 166) | trigonal | 0.00 | 0.3351 | -2.228 | — |
| — | — | 0.00 | 0.4126 | -2.269 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.4557 | -2.107 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.31 |
| P1 (No. 1) | triclinic | — | — | — | 2.55 |
| P1 (No. 1) | triclinic | — | — | — | 3.46 |
Applications
Where CaCrO2 is used.
Frequently Asked Questions
Common questions about CaCrO2, answered from cross-validated data.
What is CaCrO2?
CaCrO2 is a metastable semiconducting oxide catalyst used in advanced materials research.
What is CaCrO2 used for?
What is the band gap of CaCrO2?
Is CaCrO2 a metal, semiconductor, or insulator?
Is CaCrO2 thermodynamically stable?
What is the crystal structure of CaCrO2?
What is the density of CaCrO2?
How many polymorphs of CaCrO2 are known?
What elements does CaCrO2 contain?
Where does the data for CaCrO2 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and perovskite-related oxides like MgAl2O4 and LaMnO3, CaCrO2 occupies a unique niche due to its metastable state. While compounds like ZnO and NiO are often favored for their high thermodynamic stability, CaCrO2 provides a distinct structural alternative that researchers investigate when seeking non-traditional catalytic pathways.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CaCrO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →