Li5FeS4
This material is a lithium-based iron sulfide compound primarily studied for its potential role in advanced energy storage systems. It is investigated as a solid-state electrolyte component due to its ionic conductivity properties.
FeLiS
Overview
Key Properties
Cross-validated computational properties for Li5FeS4, 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.
0.70 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.
0.064 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li5FeS4, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0636 | -4.723 | 1.99 |
| Pbca (No. 61) | orthorhombic | 0.70 | 0.0668 | -4.720 | 1.99 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.1005 | -4.686 | 2.08 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.1727 | -4.614 | 2.19 |
| Imm2 (No. 44) | orthorhombic | 0.00 | 0.1730 | -4.614 | 2.17 |
| Immm (No. 71) | — | — | — | — | — |
| Pmmn (No. 59) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 1.99 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.02 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.03 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 2.17 |
Uses
Applications
Where Li5FeS4 is used.
Solid-state battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li5FeS4, answered from cross-validated data.
What is Li5FeS4?
This material is a lithium-based iron sulfide compound primarily studied for its potential role in advanced energy storage systems. It is investigated as a solid-state electrolyte component due to its ionic conductivity properties.
More questions
What is Li5FeS4 used for?
Li5FeS4 is used in solid-state battery research and electrochemical energy storage development.
What is the band gap of Li5FeS4?
Li5FeS4 has a DFT-computed band gap of 0.70 eV across 14 reported structures.
Is Li5FeS4 a metal, semiconductor, or insulator?
With a band gap up to 0.70 eV it is a semiconductor.
Is Li5FeS4 thermodynamically stable?
Li5FeS4 has a lowest energy above hull of 0.064 eV/atom (metastable).
What is the crystal structure of Li5FeS4?
The lowest-energy reported polymorph of Li5FeS4 is orthorhombic symmetry, space group Pmmn (No. 59).
What is the density of Li5FeS4?
The computed density of the ground-state structure of Li5FeS4 is 1.99 g/cm³.
How many polymorphs of Li5FeS4 are known?
14 structures of Li5FeS4 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Li5FeS4 contain?
Li5FeS4 contains Fe, Li, and S (3 elements).
Where does the data for Li5FeS4 come from?
Li5FeS4 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- mpaloe — Data from mpaloe.
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