ZnAgF3
ZnAgF3 is a semiconducting ternary fluoride compound that is considered a promising candidate for experimental synthesis.
About ZnAgF3
ZnAgF3 is a complex fluoride compound that exhibits semiconducting electronic behavior. Its structural configuration and chemical composition make it a subject of interest for researchers exploring novel inorganic materials with tunable electronic properties.
As a near-hull material, ZnAgF3 is considered thermodynamically accessible, indicating that it is a viable candidate for synthesis in experimental settings. Its existence across multiple structural databases underscores its significance in the study of ternary fluoride systems.
Key Properties
Cross-validated computational properties for ZnAgF3, 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 ZnAgF3. 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 ZnAgF3, 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. |
|---|---|---|---|---|---|
| — | — | 1.55 | 0.0110 | -1.999 | — |
| R-3 (No. 148) | trigonal | 1.26 | 0.0156 | -1.866 | — |
| R-3 (No. 148) | trigonal | 1.35 | 0.0179 | -4.003 | 5.56 |
| Pm-3m (No. 221) | cubic | 1.73 | 0.0208 | -1.861 | — |
| Pm-3m (No. 221) | cubic | 1.76 | 0.0292 | -1.852 | — |
| Pm-3m (No. 221) | cubic | 1.59 | 0.0536 | -3.967 | 5.66 |
| — | — | 1.53 | 0.0583 | -1.952 | — |
| Pm-3m (No. 221) | cubic | — | — | — | 6.50 |
| R-3 (No. 148) | trigonal | — | — | — | 5.53 |
| R-3 (No. 148) | trigonal | — | — | — | 5.22 |
| R-3 (No. 148) | trigonal | — | — | — | 5.57 |
| Pm-3m (No. 221) | cubic | — | — | — | 6.03 |
Applications
Where ZnAgF3 is used.
Frequently Asked Questions
Common questions about ZnAgF3, answered from cross-validated data.
What is ZnAgF3?
ZnAgF3 is a semiconducting ternary fluoride compound that is considered a promising candidate for experimental synthesis.
What is ZnAgF3 used for?
What is the band gap of ZnAgF3?
Is ZnAgF3 a metal, semiconductor, or insulator?
Is ZnAgF3 thermodynamically stable?
What is the crystal structure of ZnAgF3?
How many polymorphs of ZnAgF3 are known?
What elements does ZnAgF3 contain?
Where does the data for ZnAgF3 come from?
How It Compares
As a unique ternary fluoride, ZnAgF3 occupies a specialized niche in materials science, representing a distinct structural arrangement that contributes to the broader understanding of how zinc and silver interact within a fluoride framework.
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)
- 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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