Li2Cu3F8
This compound is a complex metal fluoride 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 Li2Cu3F8, 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.
0.02–0.36 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.
0.039 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.
15
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Cu3F8, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.15 | 0.0391 | -6.993 | 3.95 |
| P4332 (No. 212) | cubic | 0.02 | 0.0442 | -6.988 | 3.81 |
| P-1 (No. 2) | triclinic | 0.36 | 0.0461 | -6.986 | 3.76 |
| P1 (No. 1) | triclinic | 0.30 | 0.0983 | -6.933 | 3.86 |
| P1 (No. 1) | Triclinic | — | — | — | 3.86 |
| P1 (No. 1) | Triclinic | — | — | — | 4.06 |
| P1 (No. 1) | Triclinic | — | — | — | 4.01 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.76 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.91 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.87 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.10 |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where Li2Cu3F8 is used.
Solid-state chemistry researchMagnetic materials study
Reference
Frequently Asked Questions
Common questions about Li2Cu3F8, answered from cross-validated data.
What is Li2Cu3F8?
This compound is a complex metal fluoride 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 Li2Cu3F8 used for?
Li2Cu3F8 is used in solid-state chemistry research and magnetic materials study.
What is the band gap of Li2Cu3F8?
Li2Cu3F8 has a DFT-computed band gap of 0.02–0.36 eV across 15 reported structures.
Is Li2Cu3F8 a metal, semiconductor, or insulator?
With a band gap up to 0.36 eV it is a semiconductor.
Is Li2Cu3F8 thermodynamically stable?
Li2Cu3F8 has a lowest energy above hull of 0.039 eV/atom (metastable).
What is the crystal structure of Li2Cu3F8?
The lowest-energy reported polymorph of Li2Cu3F8 is monoclinic symmetry, space group Cc (No. 9).
What is the density of Li2Cu3F8?
The computed density of the ground-state structure of Li2Cu3F8 is 3.95 g/cm³.
How many polymorphs of Li2Cu3F8 are known?
15 structures of Li2Cu3F8 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Li2Cu3F8 contain?
Li2Cu3F8 contains Cu, F, and Li (3 elements).
Where does the data for Li2Cu3F8 come from?
Li2Cu3F8 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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