LiCu3F7
LiCu3F7 is a metastable, semimetallic copper fluoride compound that exhibits unique electronic properties.
About LiCu3F7
LiCu3F7 is a complex fluoride compound characterized by a near-zero-gap electronic structure that places it in the semimetallic regime. As a metastable phase, it represents a delicate balance of atomic interactions that distinguishes it from more conventional, highly stable ionic insulators.
Its existence across multiple structural configurations highlights the structural flexibility of copper-based fluorides. This material serves as a compelling subject for researchers investigating the transition between insulating and conductive behaviors in inorganic fluoride systems.
Key Properties
Cross-validated computational properties for LiCu3F7, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for LiCu3F7, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.06 | 0.0285 | -7.201 | 4.16 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.16 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.37 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.32 |
| C2/c (No. 15) | — | — | — | — | — |
Frequently Asked Questions
Common questions about LiCu3F7, answered from cross-validated data.
What is LiCu3F7?
LiCu3F7 is a metastable, semimetallic copper fluoride compound that exhibits unique electronic properties.
What is the band gap of LiCu3F7?
Is LiCu3F7 a metal, semiconductor, or insulator?
Is LiCu3F7 thermodynamically stable?
What is the crystal structure of LiCu3F7?
What is the density of LiCu3F7?
How many polymorphs of LiCu3F7 are known?
What elements does LiCu3F7 contain?
Where does the data for LiCu3F7 come from?
How It Compares
As a unique inorganic fluoride, LiCu3F7 occupies a specialized niche due to its semimetallic character. Unlike typical wide-gap fluoride insulators that are chemically inert and highly stable, this compound demonstrates that specific copper-fluorine coordination can drive electronic properties toward the metallic limit, even in a metastable state.
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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