ThS2
Thorium disulfide · Thorium sulfide
Thorium disulfide is a binary inorganic compound composed of thorium and sulfur. It is primarily studied for its structural properties and potential roles in advanced materials research involving actinide chemistry.
STh
Overview
Key Properties
Cross-validated computational properties for Thorium disulfide, aggregated across 4 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.
1.03 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
4 databases, 6 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.03 | 0.0000 | -32.133 | 7.25 |
| No. 0 | unknown | — | — | — | 1.84 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.27 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.23 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.25 |
| C2/c (No. 15) | Monoclinic | — | — | — | 11.48 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.45 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.93 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.97 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.81 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 7.57 |
| Pnma (No. 62) | — | — | — | — | — |
Uses
Applications
Where Thorium disulfide is used.
Materials science researchActinide chemistry studiesSolid-state physics research
Reference
Frequently Asked Questions
Common questions about Thorium disulfide, answered from cross-validated data.
What is ThS2?
Thorium disulfide is a binary inorganic compound composed of thorium and sulfur. It is primarily studied for its structural properties and potential roles in advanced materials research involving actinide chemistry.
More questions
What is ThS2 used for?
Thorium disulfide (ThS2) is used in materials science research, actinide chemistry studies, and solid-state physics research.
What is the band gap of ThS2?
Thorium disulfide (ThS2) has a DFT-computed band gap of 1.03 eV across 12 reported structures.
Is ThS2 a metal, semiconductor, or insulator?
With a band gap up to 1.03 eV it is a semiconductor.
Is ThS2 thermodynamically stable?
Yes — Thorium disulfide (ThS2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ThS2?
The lowest-energy reported polymorph of Thorium disulfide (ThS2) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of ThS2?
The computed density of the ground-state structure of Thorium disulfide (ThS2) is 7.25 g/cm³.
How many polymorphs of ThS2 are known?
12 structures of ThS2 are reported across 4 databases, spanning 6 distinct space groups.
What elements does ThS2 contain?
Thorium disulfide (ThS2) contains S and Th (2 elements).
Where does the data for ThS2 come from?
ThS2 data is cross-referenced from materials_project, cod, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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