ZrCuF6
ZrCuF6 is a semiconducting transition metal fluoride compound that is considered a viable target for laboratory synthesis due to its favorable thermodynamic stability.
About ZrCuF6
ZrCuF6 is a complex fluoride material characterized by its semiconducting electronic nature. Its position near the thermodynamic stability hull suggests that it is a promising candidate for experimental synthesis and further structural characterization in solid-state chemistry.
As a material with multiple reported structural variations, it represents a significant subject for researchers investigating transition metal fluoride systems. Its unique combination of zirconium and copper ions provides a distinct framework that may be useful for exploring specific electronic or catalytic properties.
Key Properties
Cross-validated computational properties for ZrCuF6, 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 ZrCuF6. 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 ZrCuF6, 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 | 0.00 | 0.0000 | -3.013 | — |
| — | — | 0.00 | 0.0000 | -3.132 | — |
| C2/m (No. 12) | monoclinic | 0.11 | 0.0035 | -6.192 | 3.33 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0109 | -6.185 | 3.46 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0119 | -6.184 | 3.91 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0147 | -2.998 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0184 | -2.994 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0398 | -2.973 | — |
| — | — | 3.90 | 0.0645 | -3.068 | — |
| — | — | 0.00 | 0.3380 | -2.794 | — |
| P-1 (No. 2) | triclinic | 0.00 | 1.1560 | -5.040 | 3.44 |
| P-1 (No. 2) | triclinic | 0.00 | 2.5809 | -3.615 | 3.44 |
Applications
Where ZrCuF6 is used.
Frequently Asked Questions
Common questions about ZrCuF6, answered from cross-validated data.
What is ZrCuF6?
ZrCuF6 is a semiconducting transition metal fluoride compound that is considered a viable target for laboratory synthesis due to its favorable thermodynamic stability.
What is ZrCuF6 used for?
What is the band gap of ZrCuF6?
Is ZrCuF6 a metal, semiconductor, or insulator?
Is ZrCuF6 thermodynamically stable?
What is the crystal structure of ZrCuF6?
What is the density of ZrCuF6?
How many polymorphs of ZrCuF6 are known?
What elements does ZrCuF6 contain?
Where does the data for ZrCuF6 come from?
How It Compares
As a unique transition metal fluoride, ZrCuF6 occupies a specialized niche in materials science. Without direct structural siblings, it serves as an important benchmark for understanding how the integration of zirconium and copper within a fluoride lattice influences electronic behavior and stability.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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