Li3NbS4
This compound is a lithium-based sulfide material primarily investigated for its properties as a solid-state electrolyte. It is designed to facilitate the movement of lithium ions within advanced energy storage systems.
LiNbS
Overview
Key Properties
Cross-validated computational properties for Li3NbS4, 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.
1.49–2.83 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.
0.002 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 (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3NbS4, 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. |
|---|---|---|---|---|---|
| I-43m (No. 217) | cubic | 1.49 | 0.0015 | -5.444 | 2.93 |
| P-43m (No. 215) | cubic | 2.83 | 0.0077 | -5.437 | 1.81 |
| Pbca (No. 61) | orthorhombic | 2.21 | 0.0576 | -5.388 | 2.26 |
| Fdd2 (No. 43) | orthorhombic | 2.06 | 0.0616 | -5.384 | 2.50 |
| Pnma (No. 62) | orthorhombic | 2.15 | 0.0783 | -5.367 | 2.35 |
| P-43m (No. 215) | Cubic | — | — | — | 1.77 |
| P-43m (No. 215) | Cubic | — | — | — | 1.79 |
| P-43m (No. 215) | Cubic | — | — | — | 1.78 |
| I-43m (No. 217) | Cubic | — | — | — | 2.90 |
| I-43m (No. 217) | Cubic | — | — | — | 2.94 |
| I-43m (No. 217) | Cubic | — | — | — | 2.92 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.35 |
Uses
Applications
Where Li3NbS4 is used.
Solid-state batteriesElectrochemical researchEnergy storage technology development
Reference
Frequently Asked Questions
Common questions about Li3NbS4, answered from cross-validated data.
What is Li3NbS4?
This compound is a lithium-based sulfide material primarily investigated for its properties as a solid-state electrolyte. It is designed to facilitate the movement of lithium ions within advanced energy storage systems.
More questions
What is Li3NbS4 used for?
Li3NbS4 is used in solid-state batteries, electrochemical research, and energy storage technology development.
What is the band gap of Li3NbS4?
Li3NbS4 has a DFT-computed band gap of 1.49–2.83 eV across 15 reported structures.
Is Li3NbS4 a metal, semiconductor, or insulator?
With a band gap up to 2.83 eV it is a semiconductor.
Is Li3NbS4 thermodynamically stable?
Li3NbS4 has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of Li3NbS4?
The lowest-energy reported polymorph of Li3NbS4 is cubic symmetry, space group I-43m (No. 217).
What is the density of Li3NbS4?
The computed density of the ground-state structure of Li3NbS4 is 2.93 g/cm³.
How many polymorphs of Li3NbS4 are known?
15 structures of Li3NbS4 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Li3NbS4 contain?
Li3NbS4 contains Li, Nb, and S (3 elements).
Where does the data for Li3NbS4 come from?
Li3NbS4 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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