Tl4O3
Tl4O3 is a thermodynamically stable semiconducting compound composed of thallium and oxygen.
About Tl4O3
Tl4O3 is a distinct thallium-based oxide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a well-defined structural arrangement within the thallium-oxygen chemical space.
With numerous reported structures across multiple databases, this compound is a subject of significant interest for researchers studying the complex bonding environments of heavy metal oxides. Its stability makes it a reliable candidate for investigating the fundamental physics of thallium-rich semiconducting materials.
Key Properties
Cross-validated computational properties for Tl4O3, 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 Tl4O3. 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 Tl4O3, 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/m (No. 11) | monoclinic | 1.09 | 0.0000 | -0.739 | — |
| P21/m (No. 11) | monoclinic | 1.00 | 0.0000 | -4.408 | 10.14 |
| — | — | 0.79 | 0.0000 | -0.811 | — |
| P1 (No. 1) | triclinic | — | — | — | 8.75 |
| P1 (No. 1) | triclinic | — | — | — | 9.65 |
| P1 (No. 1) | triclinic | — | — | — | 7.13 |
| P-1 (No. 2) | triclinic | — | — | — | 6.46 |
| P-1 (No. 2) | triclinic | — | — | — | 5.17 |
| Cm (No. 8) | monoclinic | — | — | — | 7.78 |
| Cm (No. 8) | monoclinic | — | — | — | 5.58 |
| P-1 (No. 2) | triclinic | — | — | — | 14.37 |
| Cm (No. 8) | monoclinic | — | — | — | 4.65 |
Frequently Asked Questions
Common questions about Tl4O3, answered from cross-validated data.
What is Tl4O3?
Tl4O3 is a thermodynamically stable semiconducting compound composed of thallium and oxygen.
What is the band gap of Tl4O3?
Is Tl4O3 a metal, semiconductor, or insulator?
Is Tl4O3 thermodynamically stable?
What is the crystal structure of Tl4O3?
How many polymorphs of Tl4O3 are known?
What elements does Tl4O3 contain?
Where does the data for Tl4O3 come from?
How It Compares
As a unique thallium oxide, Tl4O3 serves as a primary reference point for understanding the stoichiometry and electronic properties of this specific metal-oxygen system, standing as a stable benchmark in the study of thallium-based semiconductors.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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