Li4Mo4S8
This material is a ternary sulfide compound containing lithium, molybdenum, and sulfur. It is primarily studied for its potential role as a solid-state electrolyte or electrode material in advanced battery research.
LiMoS
Overview
Key Properties
Cross-validated computational properties for Li4Mo4S8, 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.
1.03 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.
0.023 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Li4Mo4S8, 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 | 1.03 | 0.0233 | -6.490 | 4.45 |
| — | — | — | — | — | 2.98 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
Uses
Applications
Where Li4Mo4S8 is used.
Battery researchSolid-state ionicsMaterials science exploration
Reference
Frequently Asked Questions
Common questions about Li4Mo4S8, answered from cross-validated data.
What is Li4Mo4S8?
This material is a ternary sulfide compound containing lithium, molybdenum, and sulfur. It is primarily studied for its potential role as a solid-state electrolyte or electrode material in advanced battery research.
More questions
What is Li4Mo4S8 used for?
Li4Mo4S8 is used in battery research, solid-state ionics, and materials science exploration.
What is the band gap of Li4Mo4S8?
Li4Mo4S8 has a DFT-computed band gap of 1.03 eV across 4 reported structures.
Is Li4Mo4S8 a metal, semiconductor, or insulator?
With a band gap up to 1.03 eV it is a semiconductor.
Is Li4Mo4S8 thermodynamically stable?
Li4Mo4S8 has a lowest energy above hull of 0.023 eV/atom (near hull (likely stable)).
What is the crystal structure of Li4Mo4S8?
The lowest-energy reported polymorph of Li4Mo4S8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Li4Mo4S8?
The computed density of the ground-state structure of Li4Mo4S8 is 4.45 g/cm³.
How many polymorphs of Li4Mo4S8 are known?
4 structures of Li4Mo4S8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Li4Mo4S8 contain?
Li4Mo4S8 contains Li, Mo, and S (3 elements).
Where does the data for Li4Mo4S8 come from?
Li4Mo4S8 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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