CrOF3
CrOF3 is a semiconducting oxyfluoride material that belongs to the broader class of spinel oxide catalysts.
About CrOF3
CrOF3 is a semiconducting compound characterized by its unique combination of chromium, oxygen, and fluorine. As a member of the spinel oxide catalyst class, it represents a complex structural arrangement that is of significant interest for fundamental materials research. Due to its position above the thermodynamic hull, this material is considered metastable, which presents intriguing challenges and opportunities for synthetic chemists. Its electronic character suggests potential utility in specialized catalytic applications where semiconducting properties are advantageous.
Key Properties
Cross-validated computational properties for CrOF3, 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 CrOF3. 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 CrOF3, 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. |
|---|---|---|---|---|---|
| P41 (No. 76) | tetragonal | 0.95 | 0.0000 | -2.284 | — |
| — | — | 2.07 | 0.0648 | -2.258 | — |
| — | — | 2.08 | 0.0731 | -2.250 | — |
| P41 (No. 76) | tetragonal | 2.19 | 0.1925 | -6.308 | 3.20 |
| P41 (No. 76) | tetragonal | — | — | — | 3.27 |
| P41 (No. 76) | tetragonal | — | — | — | 3.49 |
| P41 (No. 76) | tetragonal | — | — | — | 3.20 |
Applications
Where CrOF3 is used.
Frequently Asked Questions
Common questions about CrOF3, answered from cross-validated data.
What is CrOF3?
CrOF3 is a semiconducting oxyfluoride material that belongs to the broader class of spinel oxide catalysts.
What is CrOF3 used for?
What is the band gap of CrOF3?
Is CrOF3 a metal, semiconductor, or insulator?
Is CrOF3 thermodynamically stable?
What is the crystal structure of CrOF3?
How many polymorphs of CrOF3 are known?
What elements does CrOF3 contain?
Where does the data for CrOF3 come from?
How It Compares
Within the spinel oxide catalysts class.
Unlike the highly stable and widely utilized spinel MgAl2O4 or the robust binary oxides like ZnO and NiO, CrOF3 occupies a more precarious thermodynamic state. While materials like LaMnO3 and LaNiO3 are well-established perovskite catalysts, CrOF3 represents a more exotic, less conventional entry in the broader oxide catalyst landscape, requiring precise control during synthesis to navigate its inherent instability.
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.
Analyze CrOF3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →