ScTlO2
ScTlO2 is a semiconducting ternary oxide containing scandium and thallium that is currently studied for its structural diversity and metastable thermodynamic state.
About ScTlO2
ScTlO2 is a complex ternary oxide composed of scandium, thallium, and oxygen. As a semiconducting material, it represents a unique combination of a transition metal and a heavy post-transition metal, offering an intriguing electronic structure for fundamental materials research.
Due to its position above the thermodynamic hull, this compound is considered metastable, which makes it a subject of significant interest for synthetic chemists and materials scientists studying phase stability. Its existence across multiple reported structures highlights the complexity of its potential bonding environments.
Key Properties
Cross-validated computational properties for ScTlO2, 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 ScTlO2. 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 ScTlO2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 1.16 | 0.0805 | -2.558 | — |
| R-3m (No. 166) | trigonal | 1.12 | 0.0848 | -2.553 | — |
| — | — | 1.42 | 0.1002 | -2.551 | — |
| P63/mmc (No. 194) | hexagonal | 0.97 | 0.1014 | -7.334 | 7.81 |
| — | — | 1.23 | 0.1040 | -2.547 | — |
| R-3m (No. 166) | trigonal | 0.82 | 0.1055 | -7.330 | 7.79 |
| Cm (No. 8) | monoclinic | — | — | — | 8.04 |
| Cm (No. 8) | monoclinic | — | — | — | 5.03 |
| Cm (No. 8) | monoclinic | — | — | — | 7.16 |
Applications
Where ScTlO2 is used.
Frequently Asked Questions
Common questions about ScTlO2, answered from cross-validated data.
What is ScTlO2?
ScTlO2 is a semiconducting ternary oxide containing scandium and thallium that is currently studied for its structural diversity and metastable thermodynamic state.
What is ScTlO2 used for?
What is the band gap of ScTlO2?
Is ScTlO2 a metal, semiconductor, or insulator?
Is ScTlO2 thermodynamically stable?
What is the crystal structure of ScTlO2?
How many polymorphs of ScTlO2 are known?
What elements does ScTlO2 contain?
Where does the data for ScTlO2 come from?
How It Compares
As a standalone entry in this specific compositional space, ScTlO2 serves as a critical reference point for understanding the interplay between scandium and thallium in oxide lattices. Its semiconducting nature distinguishes it from more common insulating ternary oxides, positioning it as a specialized candidate for exploring tunable electronic properties.
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)
- 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)
- 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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