O3TeTl2
Thallium tellurite · Tl2TeO3
Thallium tellurite is an inorganic compound composed of thallium, tellurium, and oxygen. It is primarily studied for its properties in materials science research, particularly concerning its potential use in specialized optical or electronic components.
Key Properties
Cross-validated computational properties for Thallium tellurite, 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.
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 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 |
| No. 0 | unknown | — | — | — | 1.01 |
| No. 0 | unknown | — | — | — | 1.00 |
| Pban (No. 50) | — | — | — | — | — |
Applications
Where Thallium tellurite is used.
Frequently Asked Questions
Common questions about Thallium tellurite, answered from cross-validated data.
What is O3TeTl2?
Thallium tellurite is an inorganic compound composed of thallium, tellurium, and oxygen. It is primarily studied for its properties in materials science research, particularly concerning its potential use in specialized optical or electronic components.
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?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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