Li2AgF5
Li2AgF5 is a metastable semiconducting fluoride compound primarily utilized in fundamental materials science research.
About Li2AgF5
Li2AgF5 is a complex fluoride compound characterized by its semiconducting electronic nature. As a metastable material, it represents a specialized chemical configuration that requires precise synthesis conditions to maintain its structural integrity.
Its importance lies in its role as a subject of fundamental materials research, where its diverse structural variations are analyzed to understand the interplay between lithium, silver, and fluorine ions. This compound serves as a valuable case study for researchers investigating the stability limits of ternary fluoride systems.
Key Properties
Cross-validated computational properties for Li2AgF5, aggregated across 2 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 Li2AgF5. 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 Li2AgF5, 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 | 0.41 | 0.0383 | -4.270 | 3.59 |
| P21/c (No. 14) | monoclinic | 0.46 | 0.0383 | -4.270 | 3.54 |
| Cmcm (No. 63) | orthorhombic | 0.16 | 0.0559 | -4.252 | 3.43 |
| P1 (No. 1) | triclinic | 0.89 | 0.0652 | -4.243 | 3.37 |
| P1 (No. 1) | triclinic | 1.09 | 0.0684 | -2.102 | — |
| P21/m (No. 11) | monoclinic | 0.31 | 0.0790 | -2.092 | — |
| P21/c (No. 14) | monoclinic | 0.75 | 0.0859 | -4.222 | 3.09 |
| P1 (No. 1) | triclinic | — | — | — | 3.51 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.77 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.34 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.59 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.27 |
Applications
Where Li2AgF5 is used.
Frequently Asked Questions
Common questions about Li2AgF5, answered from cross-validated data.
What is Li2AgF5?
Li2AgF5 is a metastable semiconducting fluoride compound primarily utilized in fundamental materials science research.
What is Li2AgF5 used for?
What is the band gap of Li2AgF5?
Is Li2AgF5 a metal, semiconductor, or insulator?
Is Li2AgF5 thermodynamically stable?
What is the crystal structure of Li2AgF5?
What is the density of Li2AgF5?
How many polymorphs of Li2AgF5 are known?
What elements does Li2AgF5 contain?
Where does the data for Li2AgF5 come from?
How It Compares
As a unique ternary fluoride, Li2AgF5 occupies a specialized niche within the landscape of inorganic materials. Without direct structural siblings in this specific class, it stands as a distinct example of how silver-based fluorides can exhibit semiconducting behavior, distinguishing it from more common, highly insulating alkali metal fluorides.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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