CoF4
CoF4 is a semiconducting cobalt fluoride compound that is considered a near-hull phase with potential for synthesis in specialized chemical environments.
About CoF4
CoF4 is a binary fluoride compound featuring cobalt in a high oxidation state. As a semiconducting material, it represents a unique intersection of transition metal chemistry and halide coordination, drawing significant interest for its electronic properties and structural versatility. The compound is characterized by its near-hull thermodynamic stability, suggesting that it is a viable candidate for experimental synthesis under controlled conditions. Its existence across multiple structural configurations highlights the complex bonding landscape inherent to cobalt-fluorine systems.
Key Properties
Cross-validated computational properties for CoF4, 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 CoF4. 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 CoF4, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.772 | — |
| I4/mcm (No. 140) | tetragonal | 1.61 | 0.0079 | -4.671 | 3.16 |
| — | — | 0.00 | 0.0174 | -1.754 | — |
| — | — | 1.04 | 0.0549 | -1.717 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.94 |
| P2 (No. 3) | monoclinic | — | — | — | 4.53 |
| Pm (No. 6) | monoclinic | — | — | — | 4.14 |
| Pm (No. 6) | monoclinic | — | — | — | 4.19 |
| Cm (No. 8) | monoclinic | — | — | — | 3.95 |
| Cm (No. 8) | monoclinic | — | — | — | 4.19 |
| Cm (No. 8) | monoclinic | — | — | — | 4.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.71 |
Applications
Where CoF4 is used.
Frequently Asked Questions
Common questions about CoF4, answered from cross-validated data.
What is CoF4?
CoF4 is a semiconducting cobalt fluoride compound that is considered a near-hull phase with potential for synthesis in specialized chemical environments.
What is CoF4 used for?
What is the band gap of CoF4?
Is CoF4 a metal, semiconductor, or insulator?
Is CoF4 thermodynamically stable?
What is the crystal structure of CoF4?
What is the density of CoF4?
How many polymorphs of CoF4 are known?
What elements does CoF4 contain?
Where does the data for CoF4 come from?
How It Compares
As a specialized cobalt fluoride, CoF4 occupies a distinct niche in inorganic chemistry where high-valence transition metal halides are explored for their unique electronic and magnetic behaviors. Unlike more common lower-valence cobalt fluorides, this compound represents a more challenging synthetic target, serving as an important subject for understanding the limits of structural stability in metal-fluorine frameworks.
Data sources & attribution
- 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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