NaTlO
NaTlO is a thermodynamically stable semiconducting oxide composed of sodium, thallium, and oxygen.
About NaTlO
NaTlO is a semiconducting oxide that occupies a stable position on the thermodynamic convex hull. Its structural integrity makes it a significant subject for researchers investigating complex ternary oxides with specific electronic properties. The compound has been characterized across multiple structural databases, reflecting a robust interest in its atomic arrangement and potential for material design. As a stable phase, it provides a reliable foundation for exploring the interplay between sodium, thallium, and oxygen in solid-state systems.
Key Properties
Cross-validated computational properties for NaTlO, 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 NaTlO. 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 NaTlO, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.14 | 0.0000 | -1.090 | — |
| P63mc (No. 186) | hexagonal | 0.98 | 0.0000 | -4.056 | 6.75 |
| — | — | 0.92 | 0.0000 | -1.137 | — |
| Pm (No. 6) | monoclinic | 0.12 | 0.0619 | -3.995 | 5.63 |
| Pm (No. 6) | monoclinic | 0.58 | 0.0637 | -1.026 | — |
| — | — | 0.00 | 0.1901 | -0.946 | — |
| Pm (No. 6) | monoclinic | 1.30 | 0.2454 | -0.845 | — |
| P-6m2 (No. 187) | hexagonal | 0.70 | 0.7511 | -0.339 | — |
| Pm (No. 6) | monoclinic | — | — | — | 5.63 |
| P63mc (No. 186) | hexagonal | — | — | — | 6.66 |
| P63mc (No. 186) | hexagonal | — | — | — | 6.68 |
| Pm (No. 6) | monoclinic | — | — | — | 5.87 |
Applications
Where NaTlO is used.
Frequently Asked Questions
Common questions about NaTlO, answered from cross-validated data.
What is NaTlO?
NaTlO is a thermodynamically stable semiconducting oxide composed of sodium, thallium, and oxygen.
What is NaTlO used for?
What is the band gap of NaTlO?
Is NaTlO a metal, semiconductor, or insulator?
Is NaTlO thermodynamically stable?
What is the crystal structure of NaTlO?
How many polymorphs of NaTlO are known?
What elements does NaTlO contain?
Where does the data for NaTlO come from?
How It Compares
As a unique ternary oxide, NaTlO serves as a distinct representative of its chemical class, offering a stable semiconducting framework that contrasts with more volatile or metastable oxide phases often encountered in similar elemental combinations.
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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