Li2Cu2F7
This compound is a complex fluoride material containing lithium and copper. It is primarily studied in the field of solid-state chemistry for its unique magnetic properties and structural characteristics.
CuFLi
Overview
Key Properties
Cross-validated computational properties for Li2Cu2F7, 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.
0.03 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.
0.030 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.
24
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Cu2F7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0298 | -6.654 | 3.32 |
| P21 (No. 4) | monoclinic | 0.00 | 0.0470 | -6.637 | 3.75 |
| P-1 (No. 2) | triclinic | 0.03 | 0.0548 | -6.629 | 3.31 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0664 | -6.617 | 3.20 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0695 | -6.614 | 3.60 |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.0891 | -6.595 | 3.42 |
| Pna21 (No. 33) | orthorhombic | 0.02 | 0.0931 | -6.591 | 3.37 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.51 |
| Fd-3m (No. 227) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.47 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.35 |
Uses
Applications
Where Li2Cu2F7 is used.
Solid-state physics researchMagnetic materials development
Reference
Frequently Asked Questions
Common questions about Li2Cu2F7, answered from cross-validated data.
What is Li2Cu2F7?
This compound is a complex fluoride material containing lithium and copper. It is primarily studied in the field of solid-state chemistry for its unique magnetic properties and structural characteristics.
More questions
What is Li2Cu2F7 used for?
Li2Cu2F7 is used in solid-state physics research and magnetic materials development.
What is the band gap of Li2Cu2F7?
Li2Cu2F7 has a DFT-computed band gap of 0.03 eV across 24 reported structures.
Is Li2Cu2F7 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Li2Cu2F7 thermodynamically stable?
Li2Cu2F7 has a lowest energy above hull of 0.030 eV/atom (metastable).
What is the crystal structure of Li2Cu2F7?
The lowest-energy reported polymorph of Li2Cu2F7 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Li2Cu2F7?
The computed density of the ground-state structure of Li2Cu2F7 is 3.32 g/cm³.
How many polymorphs of Li2Cu2F7 are known?
24 structures of Li2Cu2F7 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li2Cu2F7 contain?
Li2Cu2F7 contains Cu, F, and Li (3 elements).
Where does the data for Li2Cu2F7 come from?
Li2Cu2F7 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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