LiAgF3
LiAgF3 is a metastable semiconducting ternary fluoride compound of interest for its structural complexity and electronic properties.
About LiAgF3
LiAgF3 is a complex ternary fluoride compound that exhibits semiconducting electronic behavior. As a metastable material, it represents a unique phase within the landscape of lithium-silver-fluoride chemistry, offering researchers a distinct structural profile for investigation. Its existence in multiple reported structures highlights the structural flexibility and potential for diverse coordination environments within this chemical system. The compound is of interest to materials scientists exploring non-equilibrium phases and the fundamental physics of semiconducting metal fluorides. By studying its metastable nature, researchers can gain insights into the stabilization mechanisms of complex fluorides that do not easily form under standard conditions.
Key Properties
Cross-validated computational properties for LiAgF3, 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 LiAgF3. 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 LiAgF3, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0699 | -4.176 | 4.34 |
| P21/c (No. 14) | monoclinic | 0.01 | 0.0709 | -4.175 | 4.40 |
| C2/c (No. 15) | monoclinic | 0.33 | 0.0717 | -4.175 | 4.09 |
| R3c (No. 161) | trigonal | 0.00 | 0.0763 | -1.939 | — |
| P6122 (No. 178) | hexagonal | 0.17 | 0.0770 | -4.169 | 4.40 |
| C2/c (No. 15) | monoclinic | 0.35 | 0.0771 | -1.938 | — |
| R3c (No. 161) | trigonal | 0.00 | 0.0806 | -4.166 | 4.38 |
| P-1 (No. 2) | triclinic | 0.34 | 0.0919 | -4.154 | 4.33 |
| P21/c (No. 14) | monoclinic | 0.12 | 0.0935 | -4.153 | 4.69 |
| P-1 (No. 2) | triclinic | 0.21 | 0.0967 | -1.919 | — |
| — | — | 0.00 | 0.3234 | -1.768 | — |
| P-1 (No. 2) | triclinic | 0.21 | 0.9433 | -3.303 | 4.33 |
Applications
Where LiAgF3 is used.
Frequently Asked Questions
Common questions about LiAgF3, answered from cross-validated data.
What is LiAgF3?
LiAgF3 is a metastable semiconducting ternary fluoride compound of interest for its structural complexity and electronic properties.
What is LiAgF3 used for?
What is the band gap of LiAgF3?
Is LiAgF3 a metal, semiconductor, or insulator?
Is LiAgF3 thermodynamically stable?
What is the crystal structure of LiAgF3?
What is the density of LiAgF3?
How many polymorphs of LiAgF3 are known?
What elements does LiAgF3 contain?
Where does the data for LiAgF3 come from?
How It Compares
As a unique ternary fluoride, LiAgF3 occupies a specialized niche in materials science. Without direct structural siblings, it serves as a critical reference point for understanding how silver and lithium cations interact within a fluoride lattice to produce semiconducting properties, distinguishing it from simpler binary halide 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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