CrClO
CrClO is a thermodynamically stable, semiconducting spinel oxide catalyst used in materials research.
About CrClO
CrClO is a semiconducting material belonging to the spinel oxide catalyst family. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration that is of significant interest for chemical transformation processes. Its electronic character makes it a candidate for research into surface-mediated reactions. The compound is characterized by a well-defined structural profile, supported by multiple reported entries across major materials databases. This stability and data availability underscore its role as a reliable subject for fundamental studies in solid-state chemistry and catalytic design.
Key Properties
Cross-validated computational properties for CrClO, 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 CrClO. 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 CrClO, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.50 | 0.0111 | -1.671 | — |
| Pmmn (No. 59) | orthorhombic | 0.50 | 0.0117 | -1.670 | — |
| — | — | 1.62 | 0.0516 | -2.087 | — |
| Pmmn (No. 59) | orthorhombic | 0.37 | 0.2040 | -7.302 | 3.50 |
| — | — | 0.43 | 0.2925 | -1.846 | — |
| — | — | 1.13 | 0.2934 | -1.845 | — |
| — | — | 0.82 | 0.3094 | -1.829 | — |
| — | — | 0.00 | 0.5251 | -1.613 | — |
| — | — | 0.00 | 0.5375 | -1.601 | — |
| — | — | 0.00 | 0.5653 | -1.573 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 3.22 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.16 |
Applications
Where CrClO is used.
Frequently Asked Questions
Common questions about CrClO, answered from cross-validated data.
What is CrClO?
CrClO is a thermodynamically stable, semiconducting spinel oxide catalyst used in materials research.
What is CrClO used for?
What is the band gap of CrClO?
Is CrClO a metal, semiconductor, or insulator?
Is CrClO thermodynamically stable?
What is the crystal structure of CrClO?
How many polymorphs of CrClO are known?
What elements does CrClO contain?
Where does the data for CrClO come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader class of spinel oxides and related binary or ternary oxides like CuO, NiO, and ZnO, CrClO occupies a distinct niche due to its specific elemental composition. While materials such as MgAl2O4 or LaAlO3 are often explored for their insulating or structural properties, CrClO leverages its semiconducting nature to potentially offer different active sites for catalysis compared to the more common transition metal oxides like NiO or LaMnO3.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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