TeMo2Se3
TeMo2Se3 is a semiconducting ternary chalcogenide compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About TeMo2Se3
TeMo2Se3 is a complex ternary chalcogenide composed of molybdenum, selenium, and tellurium. As a semiconducting material, it occupies a unique position in solid-state chemistry, offering distinct electronic properties derived from its specific atomic arrangement. Its status as a near-hull compound indicates that it is energetically favorable enough to be a viable target for experimental synthesis in laboratory settings. With multiple reported structures across major databases, it represents a significant subject for materials discovery. The integration of tellurium into the molybdenum-selenium framework allows for tunable electronic characteristics, making it an intriguing candidate for advanced semiconductor applications. Its structural diversity suggests that subtle variations in synthesis conditions could lead to different polymorphs with tailored physical properties.
Key Properties
Cross-validated computational properties for TeMo2Se3, 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 TeMo2Se3. 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 TeMo2Se3, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 0.72 | 0.0095 | -0.554 | — |
| P3m1 (No. 156) | trigonal | 0.95 | 0.0193 | -20.703 | 6.38 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0215 | -20.700 | 4.86 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.0216 | -20.700 | 4.85 |
| P-6m2 (No. 187) | hexagonal | 0.58 | 0.0223 | -0.541 | — |
| — | — | 0.98 | 0.0247 | -0.552 | — |
| P3m1 (No. 156) | trigonal | 0.58 | 0.0433 | -0.520 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 4.85 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.48 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.86 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.66 |
| P3m1 (No. 156) | trigonal | — | — | — | 4.91 |
Applications
Where TeMo2Se3 is used.
Frequently Asked Questions
Common questions about TeMo2Se3, answered from cross-validated data.
What is TeMo2Se3?
TeMo2Se3 is a semiconducting ternary chalcogenide compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is TeMo2Se3 used for?
What is the band gap of TeMo2Se3?
Is TeMo2Se3 a metal, semiconductor, or insulator?
Is TeMo2Se3 thermodynamically stable?
What is the crystal structure of TeMo2Se3?
How many polymorphs of TeMo2Se3 are known?
What elements does TeMo2Se3 contain?
Where does the data for TeMo2Se3 come from?
How It Compares
As a relatively specialized ternary chalcogenide, TeMo2Se3 serves as a foundational example of how integrating heavier chalcogens like tellurium into transition metal frameworks can expand the functional landscape of semiconducting materials.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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