Li5SbS4
lithium thioantimonate
This material is a sulfide-based solid electrolyte known for its high ionic conductivity. It is primarily researched for use in next-generation solid-state batteries to improve safety and energy density compared to traditional liquid electrolytes.
LiSSb
Overview
Key Properties
Cross-validated computational properties for Li5SbS4, 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.
0.82–1.78 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.
0.051 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.
18
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li5SbS4, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.36 | 0.0512 | -4.242 | 2.52 |
| Immm (No. 71) | orthorhombic | 1.33 | 0.0534 | -4.240 | 2.51 |
| Pbca (No. 61) | orthorhombic | 1.68 | 0.0563 | -4.237 | 2.38 |
| Pbca (No. 61) | orthorhombic | 1.55 | 0.0681 | -4.225 | 2.29 |
| Pmmn (No. 59) | orthorhombic | 1.36 | 0.0856 | -4.208 | 2.34 |
| P42/nmc (No. 137) | tetragonal | 0.82 | 0.0876 | -4.206 | 2.34 |
| Pbca (No. 61) | orthorhombic | 1.78 | 0.0935 | -4.200 | 2.29 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.38 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.38 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 2.56 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 2.57 |
Uses
Applications
Where Li5SbS4 is used.
Solid-state lithium-ion batteriesElectrochemical energy storage research
Reference
Frequently Asked Questions
Common questions about Li5SbS4, answered from cross-validated data.
What is Li5SbS4?
This material is a sulfide-based solid electrolyte known for its high ionic conductivity. It is primarily researched for use in next-generation solid-state batteries to improve safety and energy density compared to traditional liquid electrolytes.
More questions
What is Li5SbS4 used for?
Li5SbS4 is used in solid-state lithium-ion batteries and electrochemical energy storage research.
What is the band gap of Li5SbS4?
Li5SbS4 has a DFT-computed band gap of 0.82–1.78 eV across 18 reported structures.
Is Li5SbS4 a metal, semiconductor, or insulator?
With a band gap up to 1.78 eV it is a semiconductor.
Is Li5SbS4 thermodynamically stable?
Li5SbS4 has a lowest energy above hull of 0.051 eV/atom (metastable).
What is the crystal structure of Li5SbS4?
The lowest-energy reported polymorph of Li5SbS4 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of Li5SbS4?
The computed density of the ground-state structure of Li5SbS4 is 2.52 g/cm³.
How many polymorphs of Li5SbS4 are known?
18 structures of Li5SbS4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Li5SbS4 contain?
Li5SbS4 contains Li, S, and Sb (3 elements).
Where does the data for Li5SbS4 come from?
Li5SbS4 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).
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