ThSO
Thorium sulfur oxide is a ternary inorganic compound containing thorium, sulfur, and oxygen. It is primarily studied in the context of actinide chemistry and solid-state materials research.
OSTh
Overview
Key Properties
Cross-validated computational properties for ThSO, 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.
1.11 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.
10
4 databases, 5 space groups
Crystallography
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 | 1.11 | 0.0000 | -8.930 | 8.69 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.64 |
| No. 0 | unknown | — | — | — | 4.39 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.86 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.92 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.74 |
| No. 0 | unknown | — | — | — | 4.40 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.68 |
| P1 (No. 1) | Triclinic | — | — | — | 7.25 |
Uses
Applications
Where ThSO is used.
Materials science researchActinide chemical studies
Reference
Frequently Asked Questions
Common questions about ThSO, answered from cross-validated data.
What is ThSO?
Thorium sulfur oxide is a ternary inorganic compound containing thorium, sulfur, and oxygen. It is primarily studied in the context of actinide chemistry and solid-state materials research.
More questions
What is ThSO used for?
ThSO is used in materials science research and actinide chemical studies.
What is the band gap of ThSO?
ThSO has a DFT-computed band gap of 1.11 eV across 10 reported structures.
Is ThSO a metal, semiconductor, or insulator?
With a band gap up to 1.11 eV it is a semiconductor.
Is ThSO thermodynamically stable?
Yes — ThSO sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of ThSO?
The lowest-energy reported polymorph of ThSO is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of ThSO?
The computed density of the ground-state structure of ThSO is 8.69 g/cm³.
How many polymorphs of ThSO are known?
10 structures of ThSO are reported across 4 databases, spanning 5 distinct space groups.
What elements does ThSO contain?
ThSO contains O, S, and Th (3 elements).
Where does the data for ThSO come from?
ThSO data is cross-referenced from materials_project, jarvis, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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