LiCuF4
LiCuF4 is a semiconducting lithium copper fluoride compound that is theoretically predicted to be stable enough for potential synthesis.
About LiCuF4
LiCuF4 is a semiconducting fluoride compound composed of lithium, copper, and fluorine. Its electronic structure and composition make it a subject of interest for researchers investigating complex inorganic lattices and their potential for specialized electronic applications. Being positioned near the thermodynamic hull, this compound is considered a promising candidate for experimental synthesis and structural characterization. The material has demonstrated significant data richness in computational databases, reflecting its importance in theoretical studies of transition metal fluorides. Its stability profile suggests that it could be realized in a laboratory setting, providing a valuable platform for exploring the interplay between copper-based magnetism and semiconducting behavior.
Key Properties
Cross-validated computational properties for LiCuF4, 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 LiCuF4. 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 LiCuF4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.83 | 0.0000 | -4.488 | 3.76 |
| C2/m (No. 12) | monoclinic | 0.43 | 0.0000 | -2.059 | — |
| — | — | 0.00 | 0.0000 | -2.132 | — |
| P21/c (No. 14) | monoclinic | 0.57 | 0.0237 | -2.035 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0271 | -4.461 | 3.74 |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0321 | -4.456 | 3.72 |
| I4/mcm (No. 140) | tetragonal | 1.01 | 0.0435 | -4.445 | 3.63 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0523 | -4.436 | 3.24 |
| I4/mcm (No. 140) | tetragonal | 0.90 | 0.0601 | -1.999 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0733 | -4.415 | 3.53 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0764 | -4.412 | 3.38 |
| P-1 (No. 2) | triclinic | 0.04 | 0.0898 | -4.398 | 2.97 |
Applications
Where LiCuF4 is used.
Frequently Asked Questions
Common questions about LiCuF4, answered from cross-validated data.
What is LiCuF4?
LiCuF4 is a semiconducting lithium copper fluoride compound that is theoretically predicted to be stable enough for potential synthesis.
What is LiCuF4 used for?
What is the band gap of LiCuF4?
Is LiCuF4 a metal, semiconductor, or insulator?
Is LiCuF4 thermodynamically stable?
What is the crystal structure of LiCuF4?
What is the density of LiCuF4?
How many polymorphs of LiCuF4 are known?
What elements does LiCuF4 contain?
Where does the data for LiCuF4 come from?
How It Compares
As a unique transition metal fluoride, LiCuF4 serves as a distinct point of study within the broader landscape of complex inorganic fluorides. While it does not share its immediate class with other specific compounds in this context, its role is defined by its potential for structural diversity and its semiconducting character, which distinguishes it from more common, highly insulating fluoride salts.
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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