Li7NbS6
Li7NbS6 is a metastable, semiconducting lithium-niobium sulfide used in fundamental materials research.
About Li7NbS6
Li7NbS6 is a complex lithium-based sulfide compound that exhibits semiconducting electronic behavior. As a metastable phase, it represents a unique structural configuration within the landscape of lithium-containing chalcogenides, often studied for its intricate atomic arrangement and potential for ion transport.
Its significance lies in its role as a subject of fundamental research into solid-state ionics. By investigating its structural stability and electronic properties, researchers aim to better understand the design principles required to stabilize complex sulfide frameworks for future energy storage technologies.
Key Properties
Cross-validated computational properties for Li7NbS6, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li7NbS6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li7NbS6, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 2.27 | 0.0512 | -1.337 | — |
| P213 (No. 198) | cubic | 2.33 | 0.0668 | -4.826 | 2.10 |
| Pc (No. 7) | monoclinic | 2.13 | 0.0675 | -4.825 | 2.06 |
| Pc (No. 7) | monoclinic | 2.37 | 0.0811 | -4.811 | 2.04 |
| Pc (No. 7) | monoclinic | — | — | — | 2.09 |
| Pc (No. 7) | monoclinic | — | — | — | 2.06 |
| Pc (No. 7) | monoclinic | — | — | — | 2.09 |
| Pc (No. 7) | monoclinic | — | — | — | 2.04 |
| Pc (No. 7) | monoclinic | — | — | — | 2.06 |
| Pc (No. 7) | monoclinic | — | — | — | 2.07 |
Applications
Where Li7NbS6 is used.
Frequently Asked Questions
Common questions about Li7NbS6, answered from cross-validated data.
What is Li7NbS6?
Li7NbS6 is a metastable, semiconducting lithium-niobium sulfide used in fundamental materials research.
What is Li7NbS6 used for?
What is the band gap of Li7NbS6?
Is Li7NbS6 a metal, semiconductor, or insulator?
Is Li7NbS6 thermodynamically stable?
What is the crystal structure of Li7NbS6?
What is the density of Li7NbS6?
How many polymorphs of Li7NbS6 are known?
What elements does Li7NbS6 contain?
Where does the data for Li7NbS6 come from?
How It Compares
As a specialized lithium-niobium sulfide, this compound occupies a distinct niche in materials science. It serves as a primary example of how metastable phases can be synthesized and characterized to expand the library of potential solid-state electrolyte candidates, offering a unique structural alternative to more conventional, highly stable sulfide materials.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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