O3TeTl2
O3TeTl2 is a stable, semiconducting tellurite compound composed of thallium, tellurium, and oxygen.
About O3TeTl2
O3TeTl2 is a thermodynamically stable tellurite compound that resides on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic characteristics that make it a subject of interest for specialized solid-state research.
Its composition of thallium, tellurium, and oxygen places it within a niche category of complex oxides. This compound is primarily utilized in fundamental materials science studies aimed at exploring the interplay between heavy metal cations and chalcogen-based anionic frameworks.
Key Properties
Cross-validated computational properties for O3TeTl2, 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 O3TeTl2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for O3TeTl2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for O3TeTl2, 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. |
|---|---|---|---|---|---|
| Pban (No. 50) | orthorhombic | 1.94 | 0.0000 | -5.062 | 7.87 |
| Pban (No. 50) | orthorhombic | — | — | — | 8.06 |
| Pban (No. 50) | orthorhombic | — | — | — | 8.02 |
| Pban (No. 50) | orthorhombic | — | — | — | 8.06 |
| Pban (No. 50) | orthorhombic | — | — | — | — |
| Pban (No. 50) | orthorhombic | — | — | — | 8.06 |
Applications
Where O3TeTl2 is used.
Frequently Asked Questions
Common questions about O3TeTl2, answered from cross-validated data.
What is O3TeTl2?
O3TeTl2 is a stable, semiconducting tellurite compound composed of thallium, tellurium, and oxygen.
What is O3TeTl2 used for?
What is the band gap of O3TeTl2?
Is O3TeTl2 a metal, semiconductor, or insulator?
Is O3TeTl2 thermodynamically stable?
What is the crystal structure of O3TeTl2?
What is the density of O3TeTl2?
How many polymorphs of O3TeTl2 are known?
What elements does O3TeTl2 contain?
Where does the data for O3TeTl2 come from?
How It Compares
As a thermodynamically stable phase, O3TeTl2 serves as a foundational example of thallium-based tellurites. While it represents a distinct chemical environment, it contributes to the broader understanding of how heavy-metal oxides maintain structural integrity within the solid state.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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