Te3Mo2S
Te3Mo2S is a metastable, semimetallic ternary chalcogenide compound composed of molybdenum, sulfur, and tellurium.
About Te3Mo2S
Te3Mo2S is a complex ternary chalcogenide that exhibits semimetallic electronic behavior. Its near-zero-gap character suggests interesting potential for specialized electronic or optoelectronic applications where traditional semiconductors may not suffice. As a metastable phase, it represents a delicate balance of chemical bonding that is sensitive to synthesis conditions. The existence of multiple reported structures highlights the structural flexibility and complexity inherent in this molybdenum-based system. Researchers study this compound to better understand the phase space of transition metal chalcogenides and to explore the stability limits of such materials. Its unique composition makes it a subject of interest for fundamental materials science investigations into non-equilibrium phases.
Key Properties
Cross-validated computational properties for Te3Mo2S, 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 Te3Mo2S. 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 Te3Mo2S, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 0.78 | 0.0173 | -0.404 | — |
| — | — | 0.64 | 0.0460 | -0.422 | — |
| P3m1 (No. 156) | trigonal | 0.27 | 0.0505 | -0.370 | — |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0595 | -23.151 | 4.94 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0603 | -23.150 | 4.95 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.09 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.94 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.95 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.05 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.00 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.98 |
Applications
Where Te3Mo2S is used.
Frequently Asked Questions
Common questions about Te3Mo2S, answered from cross-validated data.
What is Te3Mo2S?
Te3Mo2S is a metastable, semimetallic ternary chalcogenide compound composed of molybdenum, sulfur, and tellurium.
What is Te3Mo2S used for?
What is the band gap of Te3Mo2S?
Is Te3Mo2S a metal, semiconductor, or insulator?
Is Te3Mo2S thermodynamically stable?
What is the crystal structure of Te3Mo2S?
How many polymorphs of Te3Mo2S are known?
What elements does Te3Mo2S contain?
Where does the data for Te3Mo2S come from?
How It Compares
As a metastable, semimetallic ternary chalcogenide, Te3Mo2S occupies a niche position in the broader landscape of transition metal sulfides and tellurides. Unlike more common, highly stable binary phases, this compound serves as an example of the structural diversity possible when incorporating multiple chalcogen species into a single molybdenum framework.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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