CaF3Li
This compound is a complex inorganic fluoride containing lithium and calcium. It is primarily studied for its potential role in solid-state ion transport and as a component in advanced electrolyte materials.
CaFLi
Overview
Key Properties
Cross-validated computational properties for CaF3Li, 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.
6.52 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.
0.187 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for CaF3Li, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 6.52 | 0.1874 | -7.382 | 3.25 |
| Pm-3m (No. 221) | — | — | — | — | — |
| — | — | — | — | — | — |
Uses
Applications
Where CaF3Li is used.
Solid-state battery researchElectrolyte developmentMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about CaF3Li, answered from cross-validated data.
What is CaF3Li?
This compound is a complex inorganic fluoride containing lithium and calcium. It is primarily studied for its potential role in solid-state ion transport and as a component in advanced electrolyte materials.
More questions
What is CaF3Li used for?
CaF3Li is used in solid-state battery research, electrolyte development, and materials science experimentation.
What is the band gap of CaF3Li?
CaF3Li has a DFT-computed band gap of 6.52 eV across 3 reported structures.
Is CaF3Li a metal, semiconductor, or insulator?
With a wide band gap up to 6.52 eV it is an insulator / wide-band-gap material.
Is CaF3Li thermodynamically stable?
CaF3Li has a lowest energy above hull of 0.187 eV/atom (above hull).
What is the crystal structure of CaF3Li?
The lowest-energy reported polymorph of CaF3Li is cubic symmetry, space group Pm-3m (No. 221).
What is the density of CaF3Li?
The computed density of the ground-state structure of CaF3Li is 3.25 g/cm³.
How many polymorphs of CaF3Li are known?
3 structures of CaF3Li are reported across 3 databases, spanning 1 distinct space group.
What elements does CaF3Li contain?
CaF3Li contains Ca, F, and Li (3 elements).
Where does the data for CaF3Li come from?
CaF3Li data is cross-referenced from materials_project, nomad, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
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