Li2CuF5
Li2CuF5 is a semiconducting ternary fluoride compound that is theoretically stable enough to be a viable candidate for laboratory synthesis.
About Li2CuF5
Li2CuF5 is a complex fluoride compound composed of lithium, copper, and fluorine. Its semiconducting electronic character makes it an intriguing subject for fundamental investigations into transition metal fluoride systems.
As a near-hull material, it is considered a promising target for experimental synthesis. Its structural diversity, evidenced by numerous reported configurations, suggests a flexible lattice that could be tuned for specific electronic or electrochemical applications.
Key Properties
Cross-validated computational properties for Li2CuF5, 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 Li2CuF5. 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 Li2CuF5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.55 | 0.0058 | -4.640 | 3.58 |
| P21/c (No. 14) | monoclinic | 0.46 | 0.0213 | -4.624 | 3.21 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0245 | -4.621 | 3.02 |
| P-1 (No. 2) | triclinic | 0.48 | 0.0267 | -2.315 | — |
| Pbam (No. 55) | orthorhombic | 0.27 | 0.0563 | -4.589 | 3.11 |
| P21/c (No. 14) | monoclinic | 0.80 | 0.0707 | -4.575 | 3.17 |
| Pnma (No. 62) | orthorhombic | 0.30 | 0.0745 | -4.571 | 3.14 |
| Pbam (No. 55) | orthorhombic | 0.10 | 0.0907 | -2.251 | — |
| P21/c (No. 14) | monoclinic | 0.60 | 0.0991 | -4.546 | 2.66 |
| P-1 (No. 2) | triclinic | — | — | — | 3.45 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.18 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.33 |
Applications
Where Li2CuF5 is used.
Frequently Asked Questions
Common questions about Li2CuF5, answered from cross-validated data.
What is Li2CuF5?
Li2CuF5 is a semiconducting ternary fluoride compound that is theoretically stable enough to be a viable candidate for laboratory synthesis.
What is Li2CuF5 used for?
What is the band gap of Li2CuF5?
Is Li2CuF5 a metal, semiconductor, or insulator?
Is Li2CuF5 thermodynamically stable?
What is the crystal structure of Li2CuF5?
What is the density of Li2CuF5?
How many polymorphs of Li2CuF5 are known?
What elements does Li2CuF5 contain?
Where does the data for Li2CuF5 come from?
How It Compares
As a unique fluoride system, Li2CuF5 serves as a representative example of the structural complexity found in copper-based lithium salts. It occupies a distinct niche in the landscape of inorganic compounds, offering a template for studying how copper coordination influences the stability and electronic behavior of ternary fluoride frameworks.
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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