LiAg2F4
LiAg2F4 is a metastable, semiconducting silver-lithium fluoride compound studied for its complex structural characteristics.
About LiAg2F4
LiAg2F4 is a complex fluoride material characterized by its semiconducting electronic nature. As a metastable compound, it represents a unique intersection of lithium and silver chemistry, offering a distinct structural profile within inorganic fluoride systems.
Its significance lies in its structural diversity, with numerous reported configurations across various databases. This complexity makes it a subject of interest for researchers investigating metastable phases and the fundamental behavior of silver-based halides in solid-state chemistry.
Key Properties
Cross-validated computational properties for LiAg2F4, 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 LiAg2F4. 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 LiAg2F4, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 0.00 | 0.0435 | -4.020 | 4.86 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0533 | -4.010 | 4.64 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0551 | -4.008 | 4.86 |
| Pnma (No. 62) | orthorhombic | 0.14 | 0.0573 | -1.685 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0575 | -1.685 | — |
| Pnma (No. 62) | orthorhombic | 0.18 | 0.0616 | -4.002 | 4.90 |
| P21/m (No. 11) | monoclinic | 0.03 | 0.0643 | -3.999 | 4.94 |
| P21/c (No. 14) | monoclinic | 0.01 | 0.0659 | -3.997 | 4.83 |
| P4212 (No. 90) | tetragonal | 0.00 | 0.0730 | -1.669 | — |
| Ccce (No. 68) | orthorhombic | 0.00 | 0.0789 | -3.984 | 4.88 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0958 | -1.646 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0980 | -3.965 | 4.84 |
Applications
Where LiAg2F4 is used.
Frequently Asked Questions
Common questions about LiAg2F4, answered from cross-validated data.
What is LiAg2F4?
LiAg2F4 is a metastable, semiconducting silver-lithium fluoride compound studied for its complex structural characteristics.
What is LiAg2F4 used for?
What is the band gap of LiAg2F4?
Is LiAg2F4 a metal, semiconductor, or insulator?
Is LiAg2F4 thermodynamically stable?
What is the crystal structure of LiAg2F4?
What is the density of LiAg2F4?
How many polymorphs of LiAg2F4 are known?
What elements does LiAg2F4 contain?
Where does the data for LiAg2F4 come from?
How It Compares
As a unique inorganic compound, LiAg2F4 occupies a specialized niche in materials science where its metastability and semiconducting behavior distinguish it from more conventional, highly stable fluoride insulators.
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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