LiCu6OF11
This compound is a complex inorganic material containing lithium, copper, oxygen, and fluorine. It is primarily studied by researchers in solid-state chemistry to understand the magnetic and structural properties of transition metal oxyfluorides.
CuFLiO
Overview
Key Properties
Cross-validated computational properties for LiCu6OF11, 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.
0.059 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.
58
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for LiCu6OF11, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.00 | 0.0590 | -4.567 | 4.54 |
| P1 (No. 1) | triclinic | 0.00 | 0.0601 | -4.566 | 4.62 |
| P1 (No. 1) | triclinic | 0.00 | 0.0620 | -4.564 | 4.58 |
| P1 (No. 1) | triclinic | 0.00 | 0.0625 | -4.563 | 4.54 |
| P1 (No. 1) | triclinic | 0.00 | 0.0657 | -4.560 | 4.66 |
| P1 (No. 1) | triclinic | 0.00 | 0.0705 | -4.555 | 4.61 |
| P1 (No. 1) | triclinic | 0.00 | 0.0720 | -4.554 | 4.66 |
| P1 (No. 1) | triclinic | 0.00 | 0.0735 | -4.552 | 4.59 |
| P1 (No. 1) | triclinic | 0.00 | 0.0883 | -4.538 | 4.39 |
| P1 (No. 1) | triclinic | 0.00 | 0.0890 | -4.537 | 4.40 |
| P1 (No. 1) | triclinic | 0.03 | 0.0938 | -4.532 | 4.44 |
| P1 (No. 1) | triclinic | 0.00 | 0.0997 | -4.526 | 4.45 |
Uses
Applications
Where LiCu6OF11 is used.
Academic researchMaterials science studiesSolid-state physics investigations
Reference
Frequently Asked Questions
Common questions about LiCu6OF11, answered from cross-validated data.
What is LiCu6OF11?
This compound is a complex inorganic material containing lithium, copper, oxygen, and fluorine. It is primarily studied by researchers in solid-state chemistry to understand the magnetic and structural properties of transition metal oxyfluorides.
More questions
What is LiCu6OF11 used for?
LiCu6OF11 is used in academic research, materials science studies, and solid-state physics investigations.
What is the band gap of LiCu6OF11?
LiCu6OF11 has a DFT-computed band gap of 0.03 eV across 58 reported structures.
Is LiCu6OF11 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is LiCu6OF11 thermodynamically stable?
LiCu6OF11 has a lowest energy above hull of 0.059 eV/atom (metastable).
What is the crystal structure of LiCu6OF11?
The lowest-energy reported polymorph of LiCu6OF11 is triclinic symmetry, space group P1 (No. 1).
What is the density of LiCu6OF11?
The computed density of the ground-state structure of LiCu6OF11 is 4.54 g/cm³.
How many polymorphs of LiCu6OF11 are known?
58 structures of LiCu6OF11 are reported across 3 databases, spanning 1 distinct space group.
What elements does LiCu6OF11 contain?
LiCu6OF11 contains Cu, F, Li, and O (4 elements).
Where does the data for LiCu6OF11 come from?
LiCu6OF11 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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