LiSbS2
LiSbS2 is a thermodynamically stable semiconducting sulfide compound characterized by a diverse range of known structural configurations.
About LiSbS2
LiSbS2 is a semiconducting ternary sulfide that maintains a high degree of thermodynamic stability, placing it directly on the convex hull. Its electronic character makes it an intriguing candidate for investigation in solid-state chemistry and materials design.
With numerous reported structures across multiple databases, this material is well-documented for researchers exploring complex sulfide frameworks. Its stability and semiconducting nature suggest potential utility in functional electronic or optoelectronic applications.
Key Properties
Cross-validated computational properties for LiSbS2, 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 LiSbS2. 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 LiSbS2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.09 | 0.0000 | -4.500 | 3.78 |
| — | — | 0.00 | 0.0000 | -0.820 | — |
| — | — | 0.00 | 0.0010 | -0.819 | — |
| C2/c (No. 15) | monoclinic | 0.30 | 0.0037 | -0.778 | — |
| C2/c (No. 15) | monoclinic | 0.26 | 0.0038 | -0.778 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0054 | -4.494 | 3.93 |
| — | — | 1.46 | 0.0114 | -0.808 | — |
| — | — | 1.46 | 0.0123 | -0.807 | — |
| R-3 (No. 148) | trigonal | 1.18 | 0.0132 | -4.486 | 3.66 |
| — | — | 0.57 | 0.0180 | -0.802 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0479 | -4.452 | 3.96 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0529 | -0.729 | — |
Applications
Where LiSbS2 is used.
Frequently Asked Questions
Common questions about LiSbS2, answered from cross-validated data.
What is LiSbS2?
LiSbS2 is a thermodynamically stable semiconducting sulfide compound characterized by a diverse range of known structural configurations.
What is LiSbS2 used for?
What is the band gap of LiSbS2?
Is LiSbS2 a metal, semiconductor, or insulator?
Is LiSbS2 thermodynamically stable?
What is the crystal structure of LiSbS2?
What is the density of LiSbS2?
How many polymorphs of LiSbS2 are known?
What elements does LiSbS2 contain?
Where does the data for LiSbS2 come from?
How It Compares
As a distinct ternary sulfide, LiSbS2 serves as a foundational example of stable lithium-antimony-sulfur chemistry, providing a benchmark for structural diversity within this specific chemical system.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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