ThSe2
ThSe2 is a stable semiconducting compound composed of thorium and selenium.
About ThSe2
ThSe2 is a binary thorium selenide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the thorium-selenium chemical system.
Its structural diversity is highlighted by multiple reported configurations across various databases. This complexity makes it an intriguing subject for investigating the interplay between heavy actinide elements and chalcogenides in solid-state chemistry.
Key Properties
Cross-validated computational properties for ThSe2, 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 ThSe2. 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 ThSe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.77 | 0.0000 | -1.739 | — |
| Pnma (No. 62) | orthorhombic | 0.70 | 0.0000 | -1.835 | — |
| Pnma (No. 62) | orthorhombic | 0.65 | 0.0000 | -36.056 | 8.37 |
| — | — | 6.79 | 0.0072 | -1.732 | — |
| P-3m1 (No. 164) | trigonal | 2.26 | 0.0854 | -1.749 | — |
| — | — | 3.07 | 0.5405 | -1.199 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.50 |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.35 |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.41 |
| Pnma (No. 62) | orthorhombic | — | — | — | 8.38 |
Applications
Where ThSe2 is used.
Frequently Asked Questions
Common questions about ThSe2, answered from cross-validated data.
What is ThSe2?
ThSe2 is a stable semiconducting compound composed of thorium and selenium.
What is ThSe2 used for?
What is the band gap of ThSe2?
Is ThSe2 a metal, semiconductor, or insulator?
Is ThSe2 thermodynamically stable?
What is the crystal structure of ThSe2?
How many polymorphs of ThSe2 are known?
What elements does ThSe2 contain?
Where does the data for ThSe2 come from?
How It Compares
As a distinct actinide chalcogenide, ThSe2 serves as a foundational reference point for understanding the bonding and electronic characteristics of thorium-based semiconductors. Its position on the convex hull indicates high stability, distinguishing it as a reliable material for fundamental studies in actinide materials science.
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)
- 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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