Li2AgF3
This compound is a complex fluoride containing lithium and silver. It is primarily studied in the field of solid-state chemistry for its unique structural properties and potential behavior as an ionic conductor.
AgFLi
Overview
Key Properties
Cross-validated computational properties for Li2AgF3, 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.
1.86–2.25 eV
Range across DFT structures
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.
0.036 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
32
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2AgF3, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 2.05 | 0.0359 | -8.382 | 4.67 |
| C2/c (No. 15) | monoclinic | 2.10 | 0.0766 | -8.341 | 4.20 |
| Cmcm (No. 63) | orthorhombic | 1.87 | 0.0866 | -8.332 | 4.34 |
| C2/m (No. 12) | monoclinic | 2.25 | 0.0942 | -8.324 | 4.38 |
| Pnma (No. 62) | orthorhombic | 2.12 | 0.1013 | -8.317 | 3.90 |
| Pnma (No. 62) | orthorhombic | 2.12 | 0.1018 | -8.316 | 4.14 |
| Pnma (No. 62) | orthorhombic | 1.86 | 0.1032 | -8.315 | 4.30 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.09 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.58 |
| Pnma (No. 62) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.20 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.60 |
Uses
Applications
Where Li2AgF3 is used.
Solid-state electrolyte researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Li2AgF3, answered from cross-validated data.
What is Li2AgF3?
This compound is a complex fluoride containing lithium and silver. It is primarily studied in the field of solid-state chemistry for its unique structural properties and potential behavior as an ionic conductor.
More questions
What is Li2AgF3 used for?
Li2AgF3 is used in solid-state electrolyte research and materials science experimentation.
What is the band gap of Li2AgF3?
Li2AgF3 has a DFT-computed band gap of 1.86–2.25 eV across 32 reported structures.
Is Li2AgF3 a metal, semiconductor, or insulator?
With a band gap up to 2.25 eV it is a semiconductor.
Is Li2AgF3 thermodynamically stable?
Li2AgF3 has a lowest energy above hull of 0.036 eV/atom (metastable).
What is the crystal structure of Li2AgF3?
The lowest-energy reported polymorph of Li2AgF3 is trigonal symmetry, space group P-3m1 (No. 164).
What is the density of Li2AgF3?
The computed density of the ground-state structure of Li2AgF3 is 4.67 g/cm³.
How many polymorphs of Li2AgF3 are known?
32 structures of Li2AgF3 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li2AgF3 contain?
Li2AgF3 contains Ag, F, and Li (3 elements).
Where does the data for Li2AgF3 come from?
Li2AgF3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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