ThS2
ThS2 is a thermodynamically stable, semiconducting thorium sulfide known for its diverse structural configurations.
About ThS2
ThS2 is a semiconducting thorium sulfide that occupies a stable position on the convex hull, indicating robust thermodynamic favorability. Its structural chemistry is notably rich, with numerous reported configurations across major materials databases, highlighting its significance in actinide research.
As a binary chalcogenide, this compound serves as a fundamental subject for understanding the electronic properties of heavy-element sulfides. Its stability and diverse structural landscape make it a vital reference point for researchers investigating the bonding characteristics of thorium in sulfur-rich environments.
Key Properties
Cross-validated computational properties for ThS2, 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 ThS2. 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 ThS2, 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. |
|---|---|---|---|---|---|
| — | — | 1.09 | 0.0000 | -2.182 | — |
| Pnma (No. 62) | orthorhombic | 1.08 | 0.0000 | -2.193 | — |
| Pnma (No. 62) | orthorhombic | 1.03 | 0.0000 | -32.133 | 7.25 |
| — | — | 0.49 | 0.0113 | -2.171 | — |
| — | — | 0.84 | 0.0936 | -2.089 | — |
| — | — | 2.25 | 0.1160 | -2.066 | — |
| — | — | 3.29 | 0.5622 | -1.620 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.45 |
| C2/c (No. 15) | monoclinic | — | — | — | 11.48 |
| C2/m (No. 12) | monoclinic | — | — | — | 10.97 |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.37 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.81 |
Applications
Where ThS2 is used.
Frequently Asked Questions
Common questions about ThS2, answered from cross-validated data.
What is ThS2?
ThS2 is a thermodynamically stable, semiconducting thorium sulfide known for its diverse structural configurations.
What is ThS2 used for?
What is the band gap of ThS2?
Is ThS2 a metal, semiconductor, or insulator?
Is ThS2 thermodynamically stable?
What is the crystal structure of ThS2?
How many polymorphs of ThS2 are known?
What elements does ThS2 contain?
Where does the data for ThS2 come from?
How It Compares
As a member of the actinide chalcogenide family, ThS2 represents a stable, semiconducting baseline for evaluating the behavior of thorium-based materials. It serves as a primary model for understanding how heavy elements accommodate sulfur coordination in various crystalline arrangements.
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.
- 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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