Te2W2SeS
Te2W2SeS is a metastable, semimetallic quaternary compound containing tungsten and multiple chalcogen elements.
About Te2W2SeS
Te2W2SeS is a complex quaternary chalcogenide composed of tungsten, sulfur, selenium, and tellurium. As a metastable material, it represents a specialized configuration within the broader landscape of transition metal chalcogenides, drawing interest for its intricate structural arrangements.
Characterized by a near-zero-gap electronic structure, this compound behaves as a semimetal. Its electronic profile makes it a subject of significant interest in fundamental materials research, particularly for applications where precise control over charge carrier behavior is required.
Key Properties
Cross-validated computational properties for Te2W2SeS, aggregated across 2 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 Te2W2SeS. 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 Te2W2SeS, 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 | 0.00 | 0.1505 | -29.599 | 6.28 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1519 | -29.597 | 6.28 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1520 | -29.597 | 6.27 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1524 | -29.597 | 6.24 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1525 | -29.597 | 6.27 |
| P3m1 (No. 156) | trigonal | 0.00 | 0.1530 | -29.596 | 6.28 |
| P3m1 (No. 156) | trigonal | 0.18 | 0.2364 | -0.298 | — |
| P3m1 (No. 156) | trigonal | 0.22 | 0.2393 | -0.295 | — |
| P3m1 (No. 156) | trigonal | 0.19 | 0.2455 | -0.289 | — |
| P3m1 (No. 156) | trigonal | 0.10 | 0.2479 | -0.286 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 6.24 |
| P3m1 (No. 156) | trigonal | — | — | — | 6.28 |
Applications
Where Te2W2SeS is used.
Frequently Asked Questions
Common questions about Te2W2SeS, answered from cross-validated data.
What is Te2W2SeS?
Te2W2SeS is a metastable, semimetallic quaternary compound containing tungsten and multiple chalcogen elements.
What is Te2W2SeS used for?
What is the band gap of Te2W2SeS?
Is Te2W2SeS a metal, semiconductor, or insulator?
Is Te2W2SeS thermodynamically stable?
What is the crystal structure of Te2W2SeS?
What is the density of Te2W2SeS?
How many polymorphs of Te2W2SeS are known?
What elements does Te2W2SeS contain?
Where does the data for Te2W2SeS come from?
How It Compares
As a quaternary chalcogenide, Te2W2SeS occupies a unique niche in materials science, offering a complex chemical environment that distinguishes it from simpler binary or ternary transition metal dichalcogenides. Its metastable nature and semimetallic character highlight the structural diversity possible when integrating multiple chalcogen species into a tungsten-based framework.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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