ThSO
ThSO is a thermodynamically stable semiconducting material composed of thorium, sulfur, and oxygen.
About ThSO
ThSO is a semiconducting compound containing thorium, sulfur, and oxygen. As a thermodynamically stable material residing on the convex hull, it represents a robust structural arrangement of these elements that is of significant interest for fundamental materials characterization.
With multiple reported structures across databases, this compound serves as a key subject for researchers investigating the interplay between heavy actinide elements and chalcogenide-oxide frameworks. Its electronic character suggests potential utility in specialized electronic or optoelectronic applications where stable, inorganic semiconductors are required.
Key Properties
Cross-validated computational properties for ThSO, 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 ThSO. 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 ThSO, 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/nmm (No. 129) | tetragonal | 1.27 | 0.0000 | -3.293 | — |
| P4/nmm (No. 129) | tetragonal | 1.11 | 0.0000 | -8.930 | 8.69 |
| — | — | 1.32 | 0.0002 | -3.366 | — |
| — | — | 3.69 | 0.0727 | -3.294 | — |
| — | — | 0.64 | 0.3347 | -3.032 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 8.78 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.92 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 8.80 |
| P1 (No. 1) | triclinic | — | — | — | 7.25 |
| P-1 (No. 2) | triclinic | — | — | — | 7.68 |
| P21/m (No. 11) | monoclinic | — | — | — | 7.86 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.74 |
Applications
Where ThSO is used.
Frequently Asked Questions
Common questions about ThSO, answered from cross-validated data.
What is ThSO?
ThSO is a thermodynamically stable semiconducting material composed of thorium, sulfur, and oxygen.
What is ThSO used for?
What is the band gap of ThSO?
Is ThSO a metal, semiconductor, or insulator?
Is ThSO thermodynamically stable?
What is the crystal structure of ThSO?
How many polymorphs of ThSO are known?
What elements does ThSO contain?
Where does the data for ThSO come from?
How It Compares
As a unique inorganic compound, ThSO occupies a distinct niche in materials science, providing a stable reference point for studies involving thorium-based sulfur-oxygen systems. It serves as a foundational example for understanding how actinide-chalcogen-oxide combinations behave when they achieve thermodynamic stability.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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