TeO3
tellurium trioxide · tellurium(VI) oxide
TeO3 is a thermodynamically stable semiconducting oxide of tellurium that is widely documented for its structural complexity.
About tellurium trioxide
Tellurium trioxide is a stable inorganic oxide that exists on the convex hull, marking it as a thermodynamically favored phase. It exhibits semiconducting electronic behavior, making it a subject of significant interest for researchers investigating the interplay between chalcogen oxidation states and electronic transport properties.
With a vast array of reported structures across various databases, this compound is a highly studied material. Its structural diversity allows for complex bonding arrangements, providing a versatile platform for exploring the fundamental chemistry of high-valent tellurium species in solid-state systems.
Key Properties
Cross-validated computational properties for tellurium trioxide, 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 TeO3. 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 TeO3, 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 | 2.16 | 0.0000 | -5.838 | 5.25 |
| — | — | 1.58 | 0.0000 | -1.105 | — |
| R-3c (No. 167) | trigonal | 1.25 | 0.0000 | -0.886 | — |
| R-3c (No. 167) | trigonal | 1.25 | 0.0000 | -0.886 | — |
| — | — | 1.51 | 0.0073 | -1.098 | — |
| R-3c (No. 167) | trigonal | 1.16 | 0.0201 | -5.818 | 6.37 |
| Pnma (No. 62) | orthorhombic | 1.20 | 0.0204 | -0.865 | — |
| Pnna (No. 52) | orthorhombic | 1.25 | 0.0211 | -5.817 | 5.68 |
| Pnma (No. 62) | orthorhombic | 1.13 | 0.0334 | -5.805 | 6.22 |
| Pnna (No. 52) | orthorhombic | 1.38 | 0.0402 | -0.845 | — |
| Pna21 (No. 33) | orthorhombic | 0.82 | 0.0588 | -5.780 | 5.76 |
| — | — | 0.47 | 0.0718 | -1.034 | — |
Applications
Where tellurium trioxide is used.
Frequently Asked Questions
Common questions about tellurium trioxide, answered from cross-validated data.
What is TeO3?
TeO3 is a thermodynamically stable semiconducting oxide of tellurium that is widely documented for its structural complexity.
What is TeO3 used for?
What is the band gap of TeO3?
Is TeO3 a metal, semiconductor, or insulator?
Is TeO3 thermodynamically stable?
What is the crystal structure of TeO3?
How many polymorphs of TeO3 are known?
What elements does TeO3 contain?
Where does the data for TeO3 come from?
How It Compares
As a primary oxide of tellurium, TeO3 serves as a fundamental reference point for understanding the structural and electronic evolution of tellurium-based compounds within the broader landscape of semiconducting metal oxides.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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