Li4CuF5
This compound is a complex fluoride containing lithium and copper. It is primarily studied in the field of solid-state chemistry for its unique structural properties and magnetic behavior.
CuFLi
Overview
Key Properties
Cross-validated computational properties for Li4CuF5, 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.
1.21 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.
0.107 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li4CuF5, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 1.21 | 0.1068 | -6.319 | 3.31 |
| I4/m (No. 87) | — | — | — | — | — |
| I4/m (No. 87) | Tetragonal | — | — | — | 3.45 |
| I4/m (No. 87) | Tetragonal | — | — | — | 3.31 |
| I4/m (No. 87) | Tetragonal | — | — | — | 3.49 |
Uses
Applications
Where Li4CuF5 is used.
Solid-state researchMaterials science investigationMagnetic property studies
Reference
Frequently Asked Questions
Common questions about Li4CuF5, answered from cross-validated data.
What is Li4CuF5?
This compound is a complex fluoride containing lithium and copper. It is primarily studied in the field of solid-state chemistry for its unique structural properties and magnetic behavior.
More questions
What is Li4CuF5 used for?
Li4CuF5 is used in solid-state research, materials science investigation, and magnetic property studies.
What is the band gap of Li4CuF5?
Li4CuF5 has a DFT-computed band gap of 1.21 eV across 5 reported structures.
Is Li4CuF5 a metal, semiconductor, or insulator?
With a band gap up to 1.21 eV it is a semiconductor.
Is Li4CuF5 thermodynamically stable?
Li4CuF5 has a lowest energy above hull of 0.107 eV/atom (above hull).
What is the crystal structure of Li4CuF5?
The lowest-energy reported polymorph of Li4CuF5 is tetragonal symmetry, space group I4/m (No. 87).
What is the density of Li4CuF5?
The computed density of the ground-state structure of Li4CuF5 is 3.31 g/cm³.
How many polymorphs of Li4CuF5 are known?
5 structures of Li4CuF5 are reported across 3 databases, spanning 1 distinct space group.
What elements does Li4CuF5 contain?
Li4CuF5 contains Cu, F, and Li (3 elements).
Where does the data for Li4CuF5 come from?
Li4CuF5 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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