LiCoF4
LiCoF4 is a stable, semiconducting lithium cobalt fluoride compound characterized by a high degree of structural variety.
About LiCoF4
LiCoF4 is a complex fluoride compound that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an intriguing subject for fundamental investigations into the behavior of lithium-cobalt-fluoride systems.
Given the significant number of reported structures across multiple databases, this material serves as a notable example of structural diversity within its chemical family. It is primarily utilized in academic and materials research settings to explore the interplay between transition metal chemistry and halide frameworks.
Key Properties
Cross-validated computational properties for LiCoF4, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiCoF4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiCoF4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.93 | 0.0000 | -5.309 | 3.51 |
| — | — | 0.43 | 0.0000 | -2.408 | — |
| P21/c (No. 14) | monoclinic | 0.34 | 0.0000 | -2.322 | — |
| P21/c (No. 14) | monoclinic | 0.34 | 0.0001 | -2.322 | — |
| Cmmm (No. 65) | orthorhombic | 0.43 | 0.0136 | -2.308 | — |
| C2/m (No. 12) | monoclinic | 0.02 | 0.0262 | -2.296 | — |
| C2/m (No. 12) | monoclinic | 0.02 | 0.0263 | -2.296 | — |
| — | — | 0.00 | 0.1057 | -2.303 | — |
| — | — | 0.00 | 0.1064 | -2.302 | — |
| — | — | 0.42 | 0.1396 | -2.269 | — |
| — | — | 0.43 | 0.1505 | -2.258 | — |
| — | — | 0.00 | 0.1524 | -2.256 | — |
Applications
Where LiCoF4 is used.
Frequently Asked Questions
Common questions about LiCoF4, answered from cross-validated data.
What is LiCoF4?
LiCoF4 is a stable, semiconducting lithium cobalt fluoride compound characterized by a high degree of structural variety.
What is LiCoF4 used for?
What is the band gap of LiCoF4?
Is LiCoF4 a metal, semiconductor, or insulator?
Is LiCoF4 thermodynamically stable?
What is the crystal structure of LiCoF4?
What is the density of LiCoF4?
How many polymorphs of LiCoF4 are known?
What elements does LiCoF4 contain?
Where does the data for LiCoF4 come from?
How It Compares
As a thermodynamically stable compound with multiple documented structural configurations, LiCoF4 represents a well-defined point in the landscape of lithium-based fluoride materials, serving as a benchmark for stability in its class.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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