ZnCrF5
ZnCrF5 is a metastable, insulating ternary fluoride compound composed of zinc, chromium, and fluorine.
About ZnCrF5
ZnCrF5 is a complex fluoride compound characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a unique structural arrangement of zinc, chromium, and fluorine atoms that challenges standard synthesis pathways.
This material is of significant interest in solid-state chemistry due to its distinct coordination environment. Its insulating nature and metastable status make it a subject of ongoing investigation for researchers looking to understand stability limits in transition metal fluorides.
Key Properties
Cross-validated computational properties for ZnCrF5, 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 ZnCrF5. 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 ZnCrF5, 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 | 3.08 | 0.0427 | -5.735 | 3.85 |
| P21/c (No. 14) | monoclinic | 3.24 | 0.0482 | -5.730 | 3.92 |
| C2/c (No. 15) | monoclinic | 1.17 | 0.0520 | -2.567 | — |
| — | — | 1.20 | 0.0559 | -2.707 | — |
| — | — | 0.91 | 0.0942 | -2.669 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 4.25 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.13 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.92 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.18 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.85 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.06 |
Applications
Where ZnCrF5 is used.
Frequently Asked Questions
Common questions about ZnCrF5, answered from cross-validated data.
What is ZnCrF5?
ZnCrF5 is a metastable, insulating ternary fluoride compound composed of zinc, chromium, and fluorine.
What is ZnCrF5 used for?
What is the band gap of ZnCrF5?
Is ZnCrF5 a metal, semiconductor, or insulator?
Is ZnCrF5 thermodynamically stable?
What is the crystal structure of ZnCrF5?
What is the density of ZnCrF5?
How many polymorphs of ZnCrF5 are known?
What elements does ZnCrF5 contain?
Where does the data for ZnCrF5 come from?
How It Compares
As a unique fluoride compound, ZnCrF5 occupies a specialized niche in materials science where its metastability dictates its synthesis and handling requirements. Unlike more common, highly stable binary fluorides, this compound serves as an example of the structural diversity achievable within complex ternary fluoride systems.
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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