Li5SbS
Li5SbS is a metastable semiconducting sulfide compound studied primarily for its complex structural properties in solid-state materials research.
About Li5SbS
Li5SbS is a complex ternary sulfide characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique configuration within the lithium-antimony-sulfur chemical space, drawing significant interest from researchers investigating novel materials for solid-state ionics.
Its structural diversity is highlighted by numerous reported configurations across multiple databases. This prevalence in computational studies underscores its importance as a candidate for understanding phase stability and defect chemistry in lithium-rich sulfide systems.
Key Properties
Cross-validated computational properties for Li5SbS, aggregated across 2 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 Li5SbS. 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 Li5SbS, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.93 | 0.0682 | -0.978 | — |
| P4/mmm (No. 123) | tetragonal | 0.59 | 0.0807 | -3.501 | 2.64 |
| C2/c (No. 15) | monoclinic | 1.01 | 0.0809 | -0.966 | — |
| Pmma (No. 51) | orthorhombic | 1.39 | 0.0811 | -3.501 | 2.63 |
| Pnma (No. 62) | orthorhombic | 1.27 | 0.0830 | -0.964 | — |
| P212121 (No. 19) | orthorhombic | 0.55 | 0.0877 | -3.494 | 2.52 |
| C2/c (No. 15) | monoclinic | 0.91 | 0.0971 | -3.485 | 2.49 |
| Pnma (No. 62) | orthorhombic | 1.12 | 0.0980 | -3.484 | 2.55 |
| P21/c (No. 14) | monoclinic | 1.56 | 0.1176 | -3.464 | 2.30 |
| P21 (No. 4) | monoclinic | 1.29 | 0.1178 | -3.464 | 2.32 |
| P21 (No. 4) | monoclinic | 0.78 | 0.1229 | -3.459 | 2.53 |
| P21/c (No. 14) | monoclinic | 1.58 | 0.1361 | -3.446 | 2.23 |
Applications
Where Li5SbS is used.
Frequently Asked Questions
Common questions about Li5SbS, answered from cross-validated data.
What is Li5SbS?
Li5SbS is a metastable semiconducting sulfide compound studied primarily for its complex structural properties in solid-state materials research.
What is Li5SbS used for?
What is the band gap of Li5SbS?
Is Li5SbS a metal, semiconductor, or insulator?
Is Li5SbS thermodynamically stable?
What is the crystal structure of Li5SbS?
How many polymorphs of Li5SbS are known?
What elements does Li5SbS contain?
Where does the data for Li5SbS come from?
How It Compares
As a member of the lithium-antimony-sulfur family, Li5SbS occupies a distinct position due to its metastable nature, which differentiates it from more thermodynamically stable phases in the system. It serves as a critical case study for exploring how specific stoichiometric ratios influence the electronic and structural properties of complex sulfide semiconductors.
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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