Te3Cl2
Te3Cl2 is a stable, semiconducting tellurium chloride compound known for its structural versatility.
About Te3Cl2
Te3Cl2 is a distinct inorganic compound composed of tellurium and chlorine. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, offering a reliable structural foundation for further investigation. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic applications where specific charge transport properties are required. The material is characterized by a significant degree of structural diversity, as evidenced by numerous reported configurations across multiple databases. This structural richness suggests that Te3Cl2 can adopt various arrangements, which is vital for understanding its behavior in different environmental conditions and potential synthetic pathways.
Key Properties
Cross-validated computational properties for Te3Cl2, 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 Te3Cl2. 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 Te3Cl2, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -0.248 | — |
| — | — | 1.41 | 0.0112 | -0.436 | — |
| P21/c (No. 14) | monoclinic | 1.34 | 0.0127 | -3.163 | 4.61 |
| — | — | 0.00 | 0.2804 | -0.167 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.58 |
| P1 (No. 1) | triclinic | — | — | — | 4.03 |
| P-1 (No. 2) | triclinic | — | — | — | 6.18 |
| Pm (No. 6) | monoclinic | — | — | — | 7.14 |
| Pm (No. 6) | monoclinic | — | — | — | 3.23 |
| Cm (No. 8) | monoclinic | — | — | — | 5.13 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.98 |
| P1 (No. 1) | triclinic | — | — | — | 6.32 |
Applications
Where Te3Cl2 is used.
Frequently Asked Questions
Common questions about Te3Cl2, answered from cross-validated data.
What is Te3Cl2?
Te3Cl2 is a stable, semiconducting tellurium chloride compound known for its structural versatility.
What is Te3Cl2 used for?
What is the band gap of Te3Cl2?
Is Te3Cl2 a metal, semiconductor, or insulator?
Is Te3Cl2 thermodynamically stable?
What is the crystal structure of Te3Cl2?
How many polymorphs of Te3Cl2 are known?
What elements does Te3Cl2 contain?
Where does the data for Te3Cl2 come from?
How It Compares
As a unique member of the tellurium-chlorine system, Te3Cl2 serves as a primary reference point for understanding the stability and electronic behavior of halogenated chalcogenides. Without direct structural siblings in this specific class, it stands as a standalone example of how tellurium and chlorine can form a stable, semiconducting framework, providing essential insights into the bonding and coordination preferences of these elements.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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