Cr2F5
Cr2F5 is a semiconducting chromium fluoride compound that is considered a promising candidate for experimental synthesis due to its near-hull thermodynamic stability.
About Cr2F5
Cr2F5 is a semiconducting binary fluoride composed of chromium and fluorine. Its electronic character and structural configuration place it as a distinct member of the transition metal fluoride family, characterized by a complex arrangement of atoms that suggests potential for unique chemical behavior. The material is categorized as near-hull, indicating that it is thermodynamically favorable enough to be considered a viable target for experimental synthesis. Given the significant number of reported structures associated with this composition, it remains a subject of interest for researchers exploring new pathways in inorganic materials science. Its potential utility lies in its role as a precursor or functional component in specialized chemical processes where semiconducting properties are required.
Key Properties
Cross-validated computational properties for Cr2F5, 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 Cr2F5. 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 Cr2F5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.60 | 0.0026 | -7.069 | 3.74 |
| — | — | 0.00 | 0.0490 | -2.716 | — |
| — | — | 0.00 | 0.0828 | -2.683 | — |
| — | — | 0.00 | 0.1649 | -2.601 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.5264 | -2.096 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.06 |
| P1 (No. 1) | triclinic | — | — | — | 4.10 |
| P1 (No. 1) | triclinic | — | — | — | 3.66 |
| P1 (No. 1) | triclinic | — | — | — | 4.57 |
| P1 (No. 1) | triclinic | — | — | — | 4.01 |
| P-1 (No. 2) | triclinic | — | — | — | 4.38 |
| Cm (No. 8) | monoclinic | — | — | — | 5.02 |
Applications
Where Cr2F5 is used.
Frequently Asked Questions
Common questions about Cr2F5, answered from cross-validated data.
What is Cr2F5?
Cr2F5 is a semiconducting chromium fluoride compound that is considered a promising candidate for experimental synthesis due to its near-hull thermodynamic stability.
What is Cr2F5 used for?
What is the band gap of Cr2F5?
Is Cr2F5 a metal, semiconductor, or insulator?
Is Cr2F5 thermodynamically stable?
What is the crystal structure of Cr2F5?
What is the density of Cr2F5?
How many polymorphs of Cr2F5 are known?
What elements does Cr2F5 contain?
Where does the data for Cr2F5 come from?
How It Compares
As a unique binary fluoride, Cr2F5 occupies a specific niche within the broader landscape of transition metal halides. While it lacks direct structural siblings in this context, it serves as a critical reference point for understanding the stability and electronic trends of chromium-based fluorides, distinguishing itself through its specific stoichiometry and semiconducting nature.
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.
- 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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