Li3CuF6
Li3CuF6 is a thermodynamically stable, semiconducting fluoride compound composed of lithium, copper, and fluorine.
About Li3CuF6
Li3CuF6 is a semiconducting fluoride compound that occupies a stable position on the convex hull. Its structural integrity and electronic properties make it a subject of interest for researchers investigating complex inorganic fluorides. The material is characterized by a significant degree of structural diversity, as evidenced by its presence in multiple crystallographic databases.
Because it is thermodynamically stable, this compound serves as a reliable candidate for fundamental studies in solid-state chemistry. Its unique combination of lithium, copper, and fluorine atoms allows for a distinct electronic environment that distinguishes it from simpler binary fluorides.
Key Properties
Cross-validated computational properties for Li3CuF6, 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 Li3CuF6. 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 Li3CuF6, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.93 | 0.0000 | -4.740 | 3.43 |
| C2/c (No. 15) | monoclinic | 0.72 | 0.0005 | -4.739 | 3.38 |
| R-3 (No. 148) | trigonal | 0.67 | 0.0079 | -4.732 | 3.34 |
| P21/c (No. 14) | monoclinic | 1.11 | 0.0215 | -4.718 | 3.33 |
| R-3 (No. 148) | trigonal | 0.83 | 0.0259 | -2.486 | — |
| P21/c (No. 14) | monoclinic | 0.95 | 0.0334 | -2.478 | — |
| Pn-3 (No. 201) | cubic | 0.87 | 0.0529 | -4.687 | 3.22 |
| Pbcm (No. 57) | orthorhombic | 0.45 | 0.0566 | -4.683 | 3.20 |
| — | — | 0.00 | 0.2155 | -2.323 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.49 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.33 |
| R-3 (No. 148) | trigonal | — | — | — | 3.29 |
Applications
Where Li3CuF6 is used.
Frequently Asked Questions
Common questions about Li3CuF6, answered from cross-validated data.
What is Li3CuF6?
Li3CuF6 is a thermodynamically stable, semiconducting fluoride compound composed of lithium, copper, and fluorine.
What is Li3CuF6 used for?
What is the band gap of Li3CuF6?
Is Li3CuF6 a metal, semiconductor, or insulator?
Is Li3CuF6 thermodynamically stable?
What is the crystal structure of Li3CuF6?
What is the density of Li3CuF6?
How many polymorphs of Li3CuF6 are known?
What elements does Li3CuF6 contain?
Where does the data for Li3CuF6 come from?
How It Compares
As a member of the complex fluoride family, Li3CuF6 stands out for its inherent thermodynamic stability, which provides a robust foundation for experimental and computational exploration compared to less stable, metastable phases often encountered in this chemical space.
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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