Li2Cu2F5
This inorganic compound is a fluoride material containing lithium and copper. It is primarily studied by researchers investigating the structural and magnetic properties of transition metal fluorides.
CuFLi
Overview
Key Properties
Cross-validated computational properties for Li2Cu2F5, 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.
0.09 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.
0.045 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.
12
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Cu2F5, 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 | 0.00 | 0.0452 | -6.957 | 3.71 |
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.0471 | -6.955 | 3.92 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0480 | -6.954 | 3.74 |
| Pnma (No. 62) | orthorhombic | 0.09 | 0.0582 | -6.944 | 3.87 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0784 | -6.924 | 3.67 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.67 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.82 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.74 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.92 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.90 |
Uses
Applications
Where Li2Cu2F5 is used.
Solid-state chemistry researchMagnetic materials study
Reference
Frequently Asked Questions
Common questions about Li2Cu2F5, answered from cross-validated data.
What is Li2Cu2F5?
This inorganic compound is a fluoride material containing lithium and copper. It is primarily studied by researchers investigating the structural and magnetic properties of transition metal fluorides.
More questions
What is Li2Cu2F5 used for?
Li2Cu2F5 is used in solid-state chemistry research and magnetic materials study.
What is the band gap of Li2Cu2F5?
Li2Cu2F5 has a DFT-computed band gap of 0.09 eV across 12 reported structures.
Is Li2Cu2F5 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Li2Cu2F5 thermodynamically stable?
Li2Cu2F5 has a lowest energy above hull of 0.045 eV/atom (metastable).
What is the crystal structure of Li2Cu2F5?
The lowest-energy reported polymorph of Li2Cu2F5 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Li2Cu2F5?
The computed density of the ground-state structure of Li2Cu2F5 is 3.71 g/cm³.
How many polymorphs of Li2Cu2F5 are known?
12 structures of Li2Cu2F5 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Li2Cu2F5 contain?
Li2Cu2F5 contains Cu, F, and Li (3 elements).
Where does the data for Li2Cu2F5 come from?
Li2Cu2F5 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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