LiAgF2
LiAgF2 is a semiconducting ternary fluoride compound that is considered a promising candidate for experimental synthesis.
About LiAgF2
LiAgF2 is a ternary fluoride compound characterized by semiconducting electronic properties. Its status as a near-hull material suggests it exists in a regime of thermodynamic stability that makes it a viable target for experimental synthesis and structural characterization.
With a significant number of reported structures across major databases, this compound is a subject of interest for researchers exploring complex metal fluoride systems. Its unique combination of lithium, silver, and fluorine positions it as a distinct entry in materials informatics.
Key Properties
Cross-validated computational properties for LiAgF2, 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 LiAgF2. 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 LiAgF2, 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-3m (No. 166) | trigonal | 1.89 | 0.0000 | -2.125 | — |
| R-3m (No. 166) | trigonal | 1.85 | 0.0048 | -2.120 | — |
| R-3m (No. 166) | trigonal | 1.89 | 0.0234 | -4.318 | 4.95 |
| C2/m (No. 12) | monoclinic | 1.87 | 0.0237 | -2.101 | — |
| C2 (No. 5) | monoclinic | 1.84 | 0.0243 | -4.317 | 4.99 |
| C2/m (No. 12) | monoclinic | 1.86 | 0.0246 | -2.100 | — |
| C2/m (No. 12) | monoclinic | 1.77 | 0.0305 | -4.311 | 5.19 |
| P63/mmc (No. 194) | hexagonal | 1.74 | 0.0349 | -2.090 | — |
| P63/mmc (No. 194) | hexagonal | 1.68 | 0.0405 | -4.301 | 5.45 |
| Pna21 (No. 33) | orthorhombic | 1.53 | 0.0510 | -4.290 | 4.42 |
| Pmn21 (No. 31) | orthorhombic | 1.21 | 0.0514 | -4.290 | 4.63 |
| Pnma (No. 62) | orthorhombic | 1.18 | 0.0524 | -2.072 | — |
Applications
Where LiAgF2 is used.
Frequently Asked Questions
Common questions about LiAgF2, answered from cross-validated data.
What is LiAgF2?
LiAgF2 is a semiconducting ternary fluoride compound that is considered a promising candidate for experimental synthesis.
What is LiAgF2 used for?
What is the band gap of LiAgF2?
Is LiAgF2 a metal, semiconductor, or insulator?
Is LiAgF2 thermodynamically stable?
What is the crystal structure of LiAgF2?
How many polymorphs of LiAgF2 are known?
What elements does LiAgF2 contain?
Where does the data for LiAgF2 come from?
How It Compares
As a ternary fluoride, LiAgF2 represents a specialized structural motif within the broader landscape of metal fluorides, offering a unique electronic profile that distinguishes it from more common binary or simple ionic fluoride systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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