TlSbO3
TlSbO3 is a thermodynamically stable semiconducting oxide that is structurally well-documented in materials databases.
About TlSbO3
TlSbO3 is a thermodynamically stable inorganic compound that sits firmly on the convex hull, indicating significant structural robustness. As a semiconducting oxide containing thallium and antimony, it represents a complex arrangement of elements that offers unique electronic pathways for potential technological integration.
Its existence across numerous reported structures highlights its versatility and the interest it garners within the research community. By maintaining stability while exhibiting semiconducting behavior, this compound serves as a valuable subject for investigating the interplay between heavy metal cations and oxygen coordination in solid-state systems.
Key Properties
Cross-validated computational properties for TlSbO3, 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 TlSbO3. 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 TlSbO3, 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. |
|---|---|---|---|---|---|
| P-31c (No. 163) | trigonal | 2.44 | 0.0000 | -5.982 | 6.86 |
| R-3 (No. 148) | trigonal | 2.40 | 0.0000 | -1.355 | — |
| — | — | 2.40 | 0.0000 | -1.545 | — |
| P-31c (No. 163) | trigonal | 2.38 | 0.0000 | -1.355 | — |
| P6322 (No. 182) | hexagonal | 2.37 | 0.0000 | -1.355 | — |
| R-3 (No. 148) | trigonal | 2.44 | 0.0007 | -5.981 | 6.96 |
| — | — | 2.29 | 0.0026 | -1.542 | — |
| — | — | 2.30 | 0.0039 | -1.541 | — |
| — | — | 1.90 | 0.0275 | -1.517 | — |
| P6322 (No. 182) | hexagonal | 2.15 | 0.1348 | -5.847 | 6.05 |
| — | — | 0.00 | 0.2682 | -1.277 | — |
| — | — | 0.00 | 0.2692 | -1.276 | — |
Applications
Where TlSbO3 is used.
Frequently Asked Questions
Common questions about TlSbO3, answered from cross-validated data.
What is TlSbO3?
TlSbO3 is a thermodynamically stable semiconducting oxide that is structurally well-documented in materials databases.
What is TlSbO3 used for?
What is the band gap of TlSbO3?
Is TlSbO3 a metal, semiconductor, or insulator?
Is TlSbO3 thermodynamically stable?
What is the crystal structure of TlSbO3?
How many polymorphs of TlSbO3 are known?
What elements does TlSbO3 contain?
Where does the data for TlSbO3 come from?
How It Compares
As a unique oxide system, TlSbO3 functions as a distinct entry point for exploring the electronic and structural characteristics of thallium-antimony-based materials, providing a stable baseline for future comparative studies in this chemical space.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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