Te3Mo2Se
Te3Mo2Se is a semiconducting molybdenum chalcogenide that is theoretically predicted to be stable enough for laboratory synthesis.
About Te3Mo2Se
Te3Mo2Se is a complex molybdenum chalcogenide that exhibits semiconducting electronic properties. Its structural configuration suggests a delicate balance of atomic interactions, positioning it as a material of interest for fundamental studies in condensed matter physics.
As a near-hull compound, it is considered likely synthesizable under controlled experimental conditions. The existence of multiple reported structural variations across databases highlights its potential for diverse atomic arrangements, making it a valuable subject for computational and experimental materials discovery.
Key Properties
Cross-validated computational properties for Te3Mo2Se, 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 Te3Mo2Se. 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 Te3Mo2Se, 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 | 0.83 | 0.0177 | -24.185 | 6.78 |
| — | — | 0.96 | 0.0179 | -0.355 | — |
| P3m1 (No. 156) | trigonal | 0.64 | 0.0195 | -0.329 | — |
| P3m1 (No. 156) | trigonal | 0.47 | 0.0205 | -24.182 | 5.17 |
| P3m1 (No. 156) | trigonal | 0.16 | 0.0211 | -24.181 | 5.16 |
| P3m1 (No. 156) | trigonal | 0.35 | 0.0447 | -0.304 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 5.22 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.87 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.17 |
| P3m1 (No. 156) | trigonal | — | — | — | 7.02 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.16 |
| P3m1 (No. 156) | trigonal | — | — | — | 5.33 |
Applications
Where Te3Mo2Se is used.
Frequently Asked Questions
Common questions about Te3Mo2Se, answered from cross-validated data.
What is Te3Mo2Se?
Te3Mo2Se is a semiconducting molybdenum chalcogenide that is theoretically predicted to be stable enough for laboratory synthesis.
What is Te3Mo2Se used for?
What is the band gap of Te3Mo2Se?
Is Te3Mo2Se a metal, semiconductor, or insulator?
Is Te3Mo2Se thermodynamically stable?
What is the crystal structure of Te3Mo2Se?
What is the density of Te3Mo2Se?
How many polymorphs of Te3Mo2Se are known?
What elements does Te3Mo2Se contain?
Where does the data for Te3Mo2Se come from?
How It Compares
As a unique molybdenum-based chalcogenide, Te3Mo2Se occupies a specialized niche within the broader landscape of transition metal dichalcogenides and related ternary systems. It serves as an important case study for understanding how the substitution of tellurium and selenium influences the electronic behavior of molybdenum-based frameworks.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Te3Mo2Se in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →