CdCoF5
CdCoF5 is a semiconducting transition metal fluoride compound characterized by its metastable thermodynamic state.
About CdCoF5
CdCoF5 is a complex fluoride compound that exhibits semiconducting electronic behavior. Its composition, involving cadmium and cobalt, places it in a unique category of transition metal-based inorganic materials that are of interest for fundamental solid-state studies.
Because this material resides above the thermodynamic stability hull, it is considered a metastable phase. This characteristic makes it a subject of interest for researchers investigating synthetic pathways and the conditions required to stabilize complex fluoride frameworks.
Key Properties
Cross-validated computational properties for CdCoF5, 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 CdCoF5. 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 CdCoF5, 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 | 0.1150 | -2.086 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.1173 | -1.921 | — |
| C2/c (No. 15) | monoclinic | 0.43 | 0.1560 | -4.654 | 4.10 |
| C2/c (No. 15) | monoclinic | — | — | — | — |
Frequently Asked Questions
Common questions about CdCoF5, answered from cross-validated data.
What is CdCoF5?
CdCoF5 is a semiconducting transition metal fluoride compound characterized by its metastable thermodynamic state.
What is the band gap of CdCoF5?
Is CdCoF5 a metal, semiconductor, or insulator?
Is CdCoF5 thermodynamically stable?
What is the crystal structure of CdCoF5?
How many polymorphs of CdCoF5 are known?
What elements does CdCoF5 contain?
Where does the data for CdCoF5 come from?
How It Compares
As a unique fluoride compound, CdCoF5 serves as a distinct example of how transition metals can be integrated into complex anionic lattices. While it lacks direct structural siblings in this specific dataset, it represents the broader class of metastable transition metal fluorides that challenge traditional synthesis boundaries.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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