Li2FeS2
Lithium iron sulfide is a ternary metal sulfide material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced battery systems due to its ability to facilitate ion transport.
FeLiS
Overview
Key Properties
Cross-validated computational properties for Li2FeS2, 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.
0.01–0.24 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.
0.116 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.
19
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2FeS2, 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. |
|---|---|---|---|---|---|
| P42/mcm (No. 132) | tetragonal | 0.24 | 0.1159 | -5.202 | 2.35 |
| P21/c (No. 14) | monoclinic | 0.14 | 0.1257 | -5.192 | 2.45 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1406 | -5.177 | 2.56 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1754 | -5.142 | 2.73 |
| Ibam (No. 72) | orthorhombic | 0.00 | 0.1799 | -5.138 | 2.97 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2359 | -5.082 | 2.91 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.2587 | -5.059 | 2.66 |
| Immm (No. 71) | orthorhombic | 0.01 | 0.2635 | -5.054 | 2.55 |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.78 |
| P42/mcm (No. 132) | Tetragonal | — | — | — | 2.35 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.77 |
Uses
Applications
Where Li2FeS2 is used.
Battery researchEnergy storage developmentSolid-state electrolyte studies
Reference
Frequently Asked Questions
Common questions about Li2FeS2, answered from cross-validated data.
What is Li2FeS2?
Lithium iron sulfide is a ternary metal sulfide material primarily investigated for its electrochemical properties. It is studied as a potential electrode material for advanced battery systems due to its ability to facilitate ion transport.
More questions
What is Li2FeS2 used for?
Li2FeS2 is used in battery research, energy storage development, and solid-state electrolyte studies.
What is the band gap of Li2FeS2?
Li2FeS2 has a DFT-computed band gap of 0.01–0.24 eV across 19 reported structures.
Is Li2FeS2 a metal, semiconductor, or insulator?
With a band gap up to 0.24 eV it is a semiconductor.
Is Li2FeS2 thermodynamically stable?
Li2FeS2 has a lowest energy above hull of 0.116 eV/atom (above hull).
What is the crystal structure of Li2FeS2?
The lowest-energy reported polymorph of Li2FeS2 is tetragonal symmetry, space group P42/mcm (No. 132).
What is the density of Li2FeS2?
The computed density of the ground-state structure of Li2FeS2 is 2.35 g/cm³.
How many polymorphs of Li2FeS2 are known?
19 structures of Li2FeS2 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li2FeS2 contain?
Li2FeS2 contains Fe, Li, and S (3 elements).
Where does the data for Li2FeS2 come from?
Li2FeS2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Li2FeS2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →