LiFeSO4F
LiFeSO4F has a DFT band gap of 1.37–3.45 eV across 4 reported structures in 2 space groups; its lowest-energy polymorph is triclinic (P-1 (No. 2)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiFeSO4F, aggregated across 2 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.
1.37–3.45 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.
0.007 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.
Near hull (likely stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiFeSO4F, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.37 | 0.0066 | -6.715 | 3.06 |
| P1 (No. 1) | triclinic | 3.45 | 0.0092 | -6.712 | 3.07 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about LiFeSO4F, answered from cross-validated data.
What is the band gap of LiFeSO4F?
LiFeSO4F has a DFT-computed band gap of 1.37–3.45 eV across 4 reported structures.
More questions
Is LiFeSO4F a metal, semiconductor, or insulator?
With a wide band gap up to 3.45 eV it is an insulator / wide-band-gap material.
Is LiFeSO4F thermodynamically stable?
LiFeSO4F has a lowest energy above hull of 0.007 eV/atom (near hull (likely stable)).
What is the crystal structure of LiFeSO4F?
The lowest-energy reported polymorph of LiFeSO4F is triclinic symmetry, space group P-1 (No. 2).
What is the density of LiFeSO4F?
The computed density of the ground-state structure of LiFeSO4F is 3.06 g/cm³.
How many polymorphs of LiFeSO4F are known?
4 structures of LiFeSO4F are reported across 2 databases, spanning 2 distinct space groups.
What elements does LiFeSO4F contain?
LiFeSO4F contains F, Fe, Li, O, and S (5 elements).
Where does the data for LiFeSO4F come from?
LiFeSO4F data is cross-referenced from materials_project, jarvis.
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Related Compounds
Other Polyanion Sulfate Cathodes in the database.
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).
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