Li3CuF4
Li3CuF4 is a metastable, semiconducting ternary fluoride compound with a complex structural profile.
About Li3CuF4
Li3CuF4 is a complex fluoride compound characterized by its semiconducting electronic nature. As a metastable material, it represents a unique phase within inorganic chemistry that requires specific conditions for synthesis and stabilization.
Its structural complexity is highlighted by the multiple reported configurations found in research databases. Understanding the behavior of this compound is essential for exploring new pathways in solid-state materials science and potential electrochemical applications.
Key Properties
Cross-validated computational properties for Li3CuF4, 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 Li3CuF4, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.86 | 0.0868 | -6.459 | 3.62 |
| Pmn21 (No. 31) | orthorhombic | 1.15 | 0.1000 | -6.446 | 2.91 |
| C2 (No. 5) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.62 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.80 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.84 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 2.91 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.04 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.09 |
| Pmn21 (No. 31) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Li3CuF4, answered from cross-validated data.
What is Li3CuF4?
Li3CuF4 is a metastable, semiconducting ternary fluoride compound with a complex structural profile.
What is the band gap of Li3CuF4?
Is Li3CuF4 a metal, semiconductor, or insulator?
Is Li3CuF4 thermodynamically stable?
What is the crystal structure of Li3CuF4?
What is the density of Li3CuF4?
How many polymorphs of Li3CuF4 are known?
What elements does Li3CuF4 contain?
Where does the data for Li3CuF4 come from?
How It Compares
As a unique member of the fluoride compound family, Li3CuF4 occupies a specialized niche due to its metastable nature. Unlike more common, highly stable binary fluorides, this ternary compound offers distinct electronic properties that invite further investigation into its potential as a functional semiconductor.
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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