Li2CuF4
Li2CuF4 is a semiconducting ternary fluoride compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About Li2CuF4
Li2CuF4 is a complex fluoride material featuring copper and lithium cations. As a semiconducting compound, it represents a specialized area of inorganic chemistry where the interplay between transition metal d-orbitals and halide anions dictates its electronic behavior.
This compound is identified as being near the thermodynamic hull, suggesting that it is a viable candidate for experimental synthesis. With a significant number of structural configurations reported in materials databases, it serves as an intriguing subject for investigating phase stability and crystal engineering.
Key Properties
Cross-validated computational properties for Li2CuF4, 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 Li2CuF4. 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 Li2CuF4, 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 | 1.93 | 0.0129 | -6.605 | 3.84 |
| Pc (No. 7) | monoclinic | 0.58 | 0.0147 | -4.795 | 3.66 |
| P21/c (No. 14) | monoclinic | 1.07 | 0.0184 | -4.791 | 3.43 |
| Cmce (No. 64) | orthorhombic | 0.25 | 0.0206 | -4.789 | 3.49 |
| P21/c (No. 14) | monoclinic | 0.98 | 0.0256 | -4.784 | 3.15 |
| I41/amd (No. 141) | tetragonal | 0.52 | 0.0309 | -4.778 | 3.68 |
| Pc (No. 7) | monoclinic | 0.58 | 0.0468 | -2.478 | — |
| P21/c (No. 14) | monoclinic | 1.09 | 0.0469 | -2.478 | — |
| P4/ncc (No. 130) | tetragonal | 0.82 | 0.0558 | -4.754 | 3.02 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0573 | -4.752 | 3.34 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0626 | -2.462 | — |
| I41/amd (No. 141) | tetragonal | 0.40 | 0.0643 | -2.460 | — |
Applications
Where Li2CuF4 is used.
Frequently Asked Questions
Common questions about Li2CuF4, answered from cross-validated data.
What is Li2CuF4?
Li2CuF4 is a semiconducting ternary fluoride compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Li2CuF4 used for?
What is the band gap of Li2CuF4?
Is Li2CuF4 a metal, semiconductor, or insulator?
Is Li2CuF4 thermodynamically stable?
What is the crystal structure of Li2CuF4?
What is the density of Li2CuF4?
How many polymorphs of Li2CuF4 are known?
What elements does Li2CuF4 contain?
Where does the data for Li2CuF4 come from?
How It Compares
As a unique fluoride compound, Li2CuF4 occupies a specialized niche within inorganic materials science. While many simple binary fluorides are well-characterized, this ternary system offers a distinct structural landscape that warrants further exploration to understand its specific semiconducting properties and potential for future functional applications.
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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