Tb2S3
Tb2S3 is a thermodynamically stable semiconducting compound composed of terbium and sulfur that exhibits significant structural diversity.
About Tb2S3
Tb2S3 is a semiconducting rare-earth sulfide that occupies a stable position on the thermodynamic convex hull. Its ability to adopt multiple structural configurations highlights its versatility as a material, making it a subject of significant interest for researchers investigating complex chalcogenide systems.
Because of its electronic properties and structural robustness, this compound serves as a fundamental building block in the study of lanthanide-based semiconductors. It is particularly valued in advanced materials science for its potential in specialized optical and electronic applications where stable, semiconducting behavior is required.
Key Properties
Cross-validated computational properties for Tb2S3, 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 Tb2S3. 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 Tb2S3, 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. |
|---|---|---|---|---|---|
| — | — | 2.35 | 0.0000 | -2.000 | — |
| Pnma (No. 62) | orthorhombic | 0.62 | 0.0000 | -2.261 | — |
| Pnma (No. 62) | orthorhombic | 0.58 | 0.0000 | -19.702 | 6.33 |
| Pnma (No. 62) | orthorhombic | 0.73 | 0.0054 | -19.696 | 6.32 |
| — | — | 0.68 | 0.0087 | -1.991 | — |
| Pnma (No. 62) | orthorhombic | 0.78 | 0.0105 | -2.251 | — |
| — | — | 1.84 | 0.0161 | -1.984 | — |
| — | — | 2.52 | 0.0296 | -1.970 | — |
| I-42d (No. 122) | tetragonal | 1.87 | 0.0303 | -19.671 | 6.32 |
| C2 (No. 5) | monoclinic | — | — | — | 5.04 |
| C2 (No. 5) | monoclinic | — | — | — | 5.33 |
| C2 (No. 5) | monoclinic | — | — | — | 7.01 |
Applications
Where Tb2S3 is used.
Frequently Asked Questions
Common questions about Tb2S3, answered from cross-validated data.
What is Tb2S3?
Tb2S3 is a thermodynamically stable semiconducting compound composed of terbium and sulfur that exhibits significant structural diversity.
What is Tb2S3 used for?
What is the band gap of Tb2S3?
Is Tb2S3 a metal, semiconductor, or insulator?
Is Tb2S3 thermodynamically stable?
What is the crystal structure of Tb2S3?
How many polymorphs of Tb2S3 are known?
What elements does Tb2S3 contain?
Where does the data for Tb2S3 come from?
How It Compares
As a member of the rare-earth sulfide family, Tb2S3 is notable for its high degree of structural polymorphism, appearing in numerous distinct crystallographic arrangements. It represents a stable, well-defined phase within this class, serving as a benchmark for understanding how lanthanide cations influence the electronic and structural landscape of binary chalcogenides.
Data sources & attribution
- 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)
- 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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