CrF3
Chromium(III) fluoride · Chromic fluoride
Chromium(III) fluoride is a stable, insulating inorganic salt used primarily as a chemical reagent and in industrial surface finishing.
About Chromium(III) fluoride
Chromium(III) fluoride is a robust inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable material, it occupies a favorable position on the convex hull, indicating significant structural reliability and chemical persistence under standard conditions.
This compound is highly regarded for its utility in specialized chemical manufacturing processes. Its stability and electronic properties make it a valuable component in industrial applications where high-performance fluoride-based materials are required to maintain structural integrity.
Key Properties
Cross-validated computational properties for Chromium(III) fluoride, 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 CrF3. 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 CrF3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 3.05 | 0.0000 | -6.889 | 3.91 |
| — | — | 1.34 | 0.0000 | -2.904 | — |
| R-3c (No. 167) | trigonal | 1.07 | 0.0000 | -2.753 | — |
| R-3c (No. 167) | trigonal | 1.07 | 0.0000 | -2.753 | — |
| — | — | 1.42 | 0.0205 | -2.883 | — |
| — | — | 1.42 | 0.0300 | -2.874 | — |
| — | — | 0.00 | 0.0508 | -2.853 | — |
| — | — | 1.49 | 0.0601 | -2.844 | — |
| — | — | 1.95 | 0.0935 | -2.810 | — |
| — | — | 2.00 | 0.0948 | -2.809 | — |
| — | — | 2.08 | 0.1000 | -2.804 | — |
| — | — | 1.80 | 0.1053 | -2.798 | — |
Applications
Where Chromium(III) fluoride is used.
Frequently Asked Questions
Common questions about Chromium(III) fluoride, answered from cross-validated data.
What is CrF3?
Chromium(III) fluoride is a stable, insulating inorganic salt used primarily as a chemical reagent and in industrial surface finishing.
What is CrF3 used for?
What is the band gap of CrF3?
Is CrF3 a metal, semiconductor, or insulator?
Is CrF3 thermodynamically stable?
What is the crystal structure of CrF3?
What is the density of CrF3?
How many polymorphs of CrF3 are known?
What elements does CrF3 contain?
Where does the data for CrF3 come from?
How It Compares
As a prominent fluoride of chromium, this compound serves as a fundamental reference point for metal-halide chemistry. Its thermodynamic stability distinguishes it as a reliable, well-characterized material within the broader landscape of transition metal fluorides.
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)
- 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)
- 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.
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