Li5CuF6
This inorganic compound is a complex fluoride containing lithium and copper. It is primarily studied in academic research settings to understand the structural and magnetic properties of transition metal fluorides.
CuFLi
Overview
Key Properties
Cross-validated computational properties for Li5CuF6, 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.
1.68–1.74 eV
Range across DFT structures
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.
0.093 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li5CuF6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.68 | 0.0925 | -6.253 | 3.19 |
| C2/m (No. 12) | monoclinic | 1.74 | 0.1176 | -6.228 | 3.18 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.19 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.33 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.39 |
| C2/m (No. 12) | — | — | — | — | — |
Uses
Applications
Where Li5CuF6 is used.
Solid-state chemistry researchMagnetic materials investigationFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about Li5CuF6, answered from cross-validated data.
What is Li5CuF6?
This inorganic compound is a complex fluoride containing lithium and copper. It is primarily studied in academic research settings to understand the structural and magnetic properties of transition metal fluorides.
More questions
What is Li5CuF6 used for?
Li5CuF6 is used in solid-state chemistry research, magnetic materials investigation, and fundamental crystallographic studies.
What is the band gap of Li5CuF6?
Li5CuF6 has a DFT-computed band gap of 1.68–1.74 eV across 6 reported structures.
Is Li5CuF6 a metal, semiconductor, or insulator?
With a band gap up to 1.74 eV it is a semiconductor.
Is Li5CuF6 thermodynamically stable?
Li5CuF6 has a lowest energy above hull of 0.093 eV/atom (metastable).
What is the crystal structure of Li5CuF6?
The lowest-energy reported polymorph of Li5CuF6 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Li5CuF6?
The computed density of the ground-state structure of Li5CuF6 is 3.19 g/cm³.
How many polymorphs of Li5CuF6 are known?
6 structures of Li5CuF6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Li5CuF6 contain?
Li5CuF6 contains Cu, F, and Li (3 elements).
Where does the data for Li5CuF6 come from?
Li5CuF6 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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