Tl2O
thallium(I) oxide · thallous oxide
Thallium(I) oxide is a stable, semiconducting material composed of thallium and oxygen that is frequently studied for its complex structural properties.
About thallium(I) oxide
Thallium(I) oxide is a semiconducting binary compound that occupies a thermodynamically stable position on the convex hull. Its structural versatility is highlighted by a significant number of reported configurations across various databases, marking it as a well-documented material in inorganic chemistry. The compound serves as a critical subject for understanding thallium-based electronic systems and their potential for specialized technological integration. Given its stability and electronic nature, it remains a focal point for researchers investigating the fundamental behavior of heavy metal oxides.
Key Properties
Cross-validated computational properties for thallium(I) oxide, 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 Tl2O. 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 Tl2O, 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. |
|---|---|---|---|---|---|
| — | — | 0.65 | 0.0000 | -0.725 | — |
| R-3m (No. 166) | trigonal | 0.62 | 0.0000 | -0.678 | — |
| R-3m (No. 166) | trigonal | 0.57 | 0.0000 | -4.044 | 9.90 |
| C2/m (No. 12) | monoclinic | 0.51 | 0.0000 | -4.044 | 9.87 |
| R-3m (No. 166) | trigonal | 0.65 | 0.0002 | -0.677 | — |
| C2/m (No. 12) | monoclinic | 0.65 | 0.0002 | -0.677 | — |
| — | — | 0.60 | 0.0031 | -0.722 | — |
| — | — | 0.50 | 0.0048 | -0.720 | — |
| — | — | 0.56 | 0.0058 | -0.719 | — |
| — | — | 0.26 | 0.0122 | -0.712 | — |
| — | — | 0.81 | 0.0550 | -0.670 | — |
| — | — | 0.00 | 0.3256 | -0.399 | — |
Applications
Where thallium(I) oxide is used.
Frequently Asked Questions
Common questions about thallium(I) oxide, answered from cross-validated data.
What is Tl2O?
Thallium(I) oxide is a stable, semiconducting material composed of thallium and oxygen that is frequently studied for its complex structural properties.
What is Tl2O used for?
What is the band gap of Tl2O?
Is Tl2O a metal, semiconductor, or insulator?
Is Tl2O thermodynamically stable?
What is the crystal structure of Tl2O?
How many polymorphs of Tl2O are known?
What elements does Tl2O contain?
Where does the data for Tl2O come from?
How It Compares
As a stable binary oxide, Tl2O represents a foundational reference point for thallium-based compounds, providing a baseline for structural and electronic studies within this category of heavy metal materials.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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