Li5CuF8
This compound is a complex fluoride material containing lithium and copper. It is primarily studied by researchers investigating solid-state ionic conductors and advanced battery electrode materials.
CuFLi
Overview
Key Properties
Cross-validated computational properties for Li5CuF8, 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.
0.77–0.97 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.
0.007 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li5CuF8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.77 | 0.0067 | -6.180 | 3.10 |
| Cmmm (No. 65) | orthorhombic | 0.97 | 0.0235 | -6.163 | 3.15 |
| Cmmm (No. 65) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 3.02 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.04 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.86 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 2.92 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.01 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.06 |
Uses
Applications
Where Li5CuF8 is used.
Solid-state electrolyte researchBattery material developmentInorganic chemistry research
Reference
Frequently Asked Questions
Common questions about Li5CuF8, answered from cross-validated data.
What is Li5CuF8?
This compound is a complex fluoride material containing lithium and copper. It is primarily studied by researchers investigating solid-state ionic conductors and advanced battery electrode materials.
More questions
What is Li5CuF8 used for?
Li5CuF8 is used in solid-state electrolyte research, battery material development, and inorganic chemistry research.
What is the band gap of Li5CuF8?
Li5CuF8 has a DFT-computed band gap of 0.77–0.97 eV across 10 reported structures.
Is Li5CuF8 a metal, semiconductor, or insulator?
With a band gap up to 0.97 eV it is a semiconductor.
Is Li5CuF8 thermodynamically stable?
Li5CuF8 has a lowest energy above hull of 0.007 eV/atom (near hull (likely stable)).
What is the crystal structure of Li5CuF8?
The lowest-energy reported polymorph of Li5CuF8 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Li5CuF8?
The computed density of the ground-state structure of Li5CuF8 is 3.10 g/cm³.
How many polymorphs of Li5CuF8 are known?
10 structures of Li5CuF8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li5CuF8 contain?
Li5CuF8 contains Cu, F, and Li (3 elements).
Where does the data for Li5CuF8 come from?
Li5CuF8 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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