Ta2Te3
Ta2Te3 is a thermodynamically stable, metallic transition-metal dichalcogenide used in materials science research.
About Ta2Te3
Ta2Te3 is a metallic transition-metal dichalcogenide that occupies a stable position on the thermodynamic convex hull. Its structural integrity and electronic nature make it a significant subject of study for researchers investigating conductive chalcogenide frameworks.
As a material with extensive structural data, it serves as a critical reference point for understanding the behavior of tantalum-based systems. Its metallic character distinguishes it from many semiconducting counterparts, positioning it as a unique candidate for specialized electronic applications.
Key Properties
Cross-validated computational properties for Ta2Te3, aggregated across 5 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 Ta2Te3. 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 Ta2Te3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -7.239 | 8.92 |
| C2 (No. 5) | Monoclinic | — | — | — | 8.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.83 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.25 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.11 |
| Cm (No. 8) | Monoclinic | — | — | — | 12.75 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 9.91 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 8.07 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 11.46 |
| R-3m (No. 166) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 9.36 |
Applications
Where Ta2Te3 is used.
Frequently Asked Questions
Common questions about Ta2Te3, answered from cross-validated data.
What is Ta2Te3?
Ta2Te3 is a thermodynamically stable, metallic transition-metal dichalcogenide used in materials science research.
What is Ta2Te3 used for?
What is the band gap of Ta2Te3?
Is Ta2Te3 a metal, semiconductor, or insulator?
Is Ta2Te3 thermodynamically stable?
What is the crystal structure of Ta2Te3?
What is the density of Ta2Te3?
How many polymorphs of Ta2Te3 are known?
What elements does Ta2Te3 contain?
Where does the data for Ta2Te3 come from?
How It Compares
Within the transition-metal dichalcogenides class.
Unlike the widely studied semiconducting dichalcogenides such as MoS2 and MoSe2, which are prized for their distinct band gaps, Ta2Te3 is characterized by its metallic electronic structure. This fundamental difference in conductivity profiles sets it apart from the typical transition-metal dichalcogenide portfolio, offering a metallic alternative to the more common insulating or semiconducting members of the class.
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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