CrF6
CrF6 is a thermodynamically stable, semiconducting inorganic compound composed of chromium and fluorine.
About CrF6
CrF6 is a distinct inorganic fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration of chromium and fluorine atoms that maintains structural integrity under standard conditions. The material has been extensively documented in structural databases, reflecting significant interest from the scientific community regarding its atomic arrangement. Its stability and electronic properties make it a subject of fundamental research in high-oxidation state metal chemistry, where it serves as a model for understanding complex bonding environments. The compound is primarily utilized in specialized chemical synthesis and as a precursor in advanced materials research where precise control over oxidation states is required.
Key Properties
Cross-validated computational properties for CrF6, aggregated across 4 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 CrF6. 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 CrF6, 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-3 (No. 148) | trigonal | 2.09 | 0.0000 | -5.083 | 3.16 |
| R-3 (No. 148) | trigonal | 1.73 | 0.0000 | -2.090 | — |
| — | — | 1.61 | 0.0000 | -2.184 | — |
| — | — | 2.03 | 0.0219 | -2.163 | — |
| R-3 (No. 148) | trigonal | 1.92 | 0.0229 | -2.067 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.67 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.40 |
| R-3m (No. 166) | trigonal | — | — | — | 3.35 |
| P31m (No. 157) | trigonal | — | — | — | 4.40 |
| P31m (No. 157) | trigonal | — | — | — | 4.40 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.70 |
| Cm (No. 8) | monoclinic | — | — | — | 4.52 |
Applications
Where CrF6 is used.
Frequently Asked Questions
Common questions about CrF6, answered from cross-validated data.
What is CrF6?
CrF6 is a thermodynamically stable, semiconducting inorganic compound composed of chromium and fluorine.
What is CrF6 used for?
What is the band gap of CrF6?
Is CrF6 a metal, semiconductor, or insulator?
Is CrF6 thermodynamically stable?
What is the crystal structure of CrF6?
What is the density of CrF6?
How many polymorphs of CrF6 are known?
What elements does CrF6 contain?
Where does the data for CrF6 come from?
How It Compares
As a unique member of the chromium-fluorine system, CrF6 occupies a specialized niche in inorganic chemistry. While many binary fluorides exhibit varying degrees of stability, this compound is notable for its position on the convex hull, indicating a high degree of thermodynamic favorability compared to other potential phases in its class.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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