LiCuF3
LiCuF3 is a semiconducting ternary fluoride compound that is considered theoretically synthesizable due to its favorable thermodynamic stability.
About LiCuF3
LiCuF3 is a ternary fluoride compound characterized by its semiconducting electronic structure. Its position near the thermodynamic stability hull suggests that it is a viable target for laboratory synthesis and further material characterization.
As a material with significant structural data available across multiple databases, it represents an intriguing subject for researchers studying copper-based fluorides. Its specific electronic properties and potential for structural versatility make it a noteworthy addition to the study of complex inorganic fluorides.
Key Properties
Cross-validated computational properties for LiCuF3, 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 LiCuF3. 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 LiCuF3, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 0.00 | 0.0115 | -4.691 | 4.20 |
| P21/c (No. 14) | monoclinic | 1.35 | 0.0172 | -6.870 | 4.14 |
| P-1 (No. 2) | triclinic | 0.04 | 0.0180 | -4.685 | 3.93 |
| P21/c (No. 14) | monoclinic | 0.47 | 0.0192 | -4.684 | 3.78 |
| P1 (No. 1) | triclinic | 0.41 | 0.0295 | -4.673 | 3.74 |
| R3c (No. 161) | trigonal | 0.00 | 0.0376 | -2.221 | — |
| P6122 (No. 178) | hexagonal | 0.55 | 0.0414 | -4.661 | 3.93 |
| P21/c (No. 14) | monoclinic | 0.41 | 0.0642 | -2.194 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.0726 | -4.630 | 3.73 |
| — | — | 3.68 | 0.0889 | -2.209 | — |
| — | — | 0.00 | 0.1817 | -2.116 | — |
| — | — | 0.00 | 0.1849 | -2.113 | — |
Applications
Where LiCuF3 is used.
Frequently Asked Questions
Common questions about LiCuF3, answered from cross-validated data.
What is LiCuF3?
LiCuF3 is a semiconducting ternary fluoride compound that is considered theoretically synthesizable due to its favorable thermodynamic stability.
What is LiCuF3 used for?
What is the band gap of LiCuF3?
Is LiCuF3 a metal, semiconductor, or insulator?
Is LiCuF3 thermodynamically stable?
What is the crystal structure of LiCuF3?
What is the density of LiCuF3?
How many polymorphs of LiCuF3 are known?
What elements does LiCuF3 contain?
Where does the data for LiCuF3 come from?
How It Compares
As a unique ternary fluoride, LiCuF3 occupies a distinct niche in the landscape of copper-containing materials, serving as a primary reference point for studying the interplay between lithium and copper in a fluoride lattice.
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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