Na3TlO2
Na3TlO2 is a thermodynamically stable semiconducting oxide composed of sodium, thallium, and oxygen.
About Na3TlO2
Na3TlO2 is a ternary oxide compound featuring sodium, thallium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within its chemical system, making it a significant subject for structural analysis and materials characterization.
This compound exhibits semiconducting electronic properties, positioning it as an interesting candidate for studies involving electronic transport or solid-state chemistry. Its existence across multiple reported structures highlights its relevance in ongoing research into complex oxide stability and phase behavior.
Key Properties
Cross-validated computational properties for Na3TlO2, 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 Na3TlO2. 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 Na3TlO2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.05 | 0.0000 | -1.272 | — |
| — | — | 1.97 | 0.0000 | -1.316 | — |
| Pnma (No. 62) | orthorhombic | 1.84 | 0.0000 | -4.052 | 5.00 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.92 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.94 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.91 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.72 |
Applications
Where Na3TlO2 is used.
Frequently Asked Questions
Common questions about Na3TlO2, answered from cross-validated data.
What is Na3TlO2?
Na3TlO2 is a thermodynamically stable semiconducting oxide composed of sodium, thallium, and oxygen.
What is Na3TlO2 used for?
What is the band gap of Na3TlO2?
Is Na3TlO2 a metal, semiconductor, or insulator?
Is Na3TlO2 thermodynamically stable?
What is the crystal structure of Na3TlO2?
How many polymorphs of Na3TlO2 are known?
What elements does Na3TlO2 contain?
Where does the data for Na3TlO2 come from?
How It Compares
As a distinct ternary oxide, Na3TlO2 serves as a foundational example of stable sodium-thallium-oxygen chemistry. Without direct siblings in this specific dataset, it stands as a primary reference point for understanding how alkali metals and heavy p-block elements interact to form stable, semiconducting lattice frameworks.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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