LiFeSO4F
LiFeSO4F has a DFT band gap of 3.75 eV across 3 reported structures in 1 space group; its reference structure 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.
3.75 eV
Range across DFT structures · ground state: narrow gap
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.
0.002 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiFeSO4F. 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.
0.85 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.039 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
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. |
|---|---|---|---|---|---|
| — | — | 3.75 | 0.0024 | -2.118 | — |
| P-1 (No. 2) | triclinic | 1.37 | 0.0066 | -6.715 | 3.06 |
| P1 (No. 1) | triclinic | 4.34 | 0.0092 | -6.712 | 3.07 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0411 | -1.743 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0484 | -1.736 | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFeSO4F.
Solid State
Procedure available · ceder_solid_state
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 3.75 eV across 3 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is LiFeSO4F a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 3.75 eV (an insulator or wide-band-gap material).
Is LiFeSO4F thermodynamically stable?
LiFeSO4F has a lowest energy above hull of 0.002 eV/atom (near hull).
What is the crystal structure of LiFeSO4F?
The reference structure 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?
3 structures of LiFeSO4F are reported across 2 databases, spanning 1 distinct space group.
How is LiFeSO4F synthesized?
Literature-reported routes for LiFeSO4F include solid state.
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 oqmd, materials_project, jarvis.
Explore
Related Compounds
Other Polyanion Sulfate Cathodes in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
Analyze LiFeSO4F in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →