ThTe3
ThTe3 is a stable, semiconducting thorium telluride compound used primarily in fundamental solid-state materials research.
About ThTe3
ThTe3 is a thermodynamically stable thorium telluride compound that occupies a position on the convex hull, indicating robust structural integrity. As a semiconducting material, it represents a specialized inorganic phase characterized by the interplay between heavy actinide cations and chalcogen anions.
Its significance lies in its well-defined structural landscape, supported by multiple reported configurations across various databases. This compound serves as a valuable subject for investigating the electronic behavior of actinide-based chalcogenides in solid-state chemistry.
Key Properties
Cross-validated computational properties for ThTe3, 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 ThTe3. 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 ThTe3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.62 | 0.0000 | -38.594 | 6.86 |
| P21/m (No. 11) | monoclinic | 0.42 | 0.0000 | -0.993 | — |
| — | — | 0.00 | 0.1399 | -0.695 | — |
| — | — | 0.00 | 0.1697 | -0.665 | — |
| — | — | 0.00 | 0.3524 | -0.483 | — |
| — | — | 0.00 | 0.3558 | -0.479 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 6.86 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.86 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.84 |
Applications
Where ThTe3 is used.
Frequently Asked Questions
Common questions about ThTe3, answered from cross-validated data.
What is ThTe3?
ThTe3 is a stable, semiconducting thorium telluride compound used primarily in fundamental solid-state materials research.
What is ThTe3 used for?
What is the band gap of ThTe3?
Is ThTe3 a metal, semiconductor, or insulator?
Is ThTe3 thermodynamically stable?
What is the crystal structure of ThTe3?
What is the density of ThTe3?
How many polymorphs of ThTe3 are known?
What elements does ThTe3 contain?
Where does the data for ThTe3 come from?
How It Compares
As an unclassified actinide telluride, ThTe3 stands as a discrete example of how thorium can stabilize complex chalcogenide frameworks. Without direct siblings in this specific dataset, it serves as a foundational reference for understanding the structural diversity and semiconducting nature of thorium-rich tellurides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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