CaCrO4
calcium chromate · calcium chromate(VI)
Calcium chromate is a stable, semiconducting oxide compound utilized in various industrial and catalytic applications.
About calcium chromate
Calcium chromate is a thermodynamically stable compound that functions as a semiconducting oxide. Its structural integrity and electronic properties make it a subject of interest for researchers investigating catalytic pathways in inorganic systems.
As a member of the broader class of oxide catalysts, this material is valued for its specific chemical reactivity. It is frequently studied for its potential in specialized industrial processes where stable, semiconducting oxides are required to facilitate complex chemical transformations.
Key Properties
Cross-validated computational properties for calcium chromate, 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 CaCrO4. 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 CaCrO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.38 | 0.0000 | -2.387 | — |
| I41/amd (No. 141) | tetragonal | 2.37 | 0.0000 | -7.674 | 3.15 |
| I41/amd (No. 141) | tetragonal | 2.16 | 0.0000 | -2.575 | — |
| — | — | 2.39 | 0.0363 | -2.350 | — |
| — | — | 2.66 | 0.0377 | -2.349 | — |
| — | — | 2.31 | 0.0427 | -2.344 | — |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.03 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.24 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.11 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCrO4.
Applications
Where calcium chromate is used.
Frequently Asked Questions
Common questions about calcium chromate, answered from cross-validated data.
What is CaCrO4?
Calcium chromate is a stable, semiconducting oxide compound utilized in various industrial and catalytic applications.
What is CaCrO4 used for?
What is the band gap of CaCrO4?
Is CaCrO4 a metal, semiconductor, or insulator?
Is CaCrO4 thermodynamically stable?
What is the crystal structure of CaCrO4?
What is the density of CaCrO4?
How many polymorphs of CaCrO4 are known?
How is CaCrO4 synthesized?
What elements does CaCrO4 contain?
Where does the data for CaCrO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse family of oxide catalysts, calcium chromate occupies a distinct position compared to more common binary oxides like ZnO or NiO. While materials such as LaMnO3 or LaNiO3 are often highlighted for their complex perovskite structures, calcium chromate provides a different structural framework that allows for unique catalytic activity in specific chemical environments.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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