NaTlO2
NaTlO2 is a thermodynamically stable, semiconducting ternary oxide known for its structural diversity and potential utility in materials research.
About NaTlO2
NaTlO2 is a thermodynamically stable ternary oxide that sits firmly on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic properties that distinguish it from simple binary oxides, making it a subject of interest for fundamental solid-state studies.
With a diverse range of reported structural configurations across multiple databases, this compound is well-characterized in the scientific literature. Its stability and semiconducting nature provide a versatile platform for exploring complex oxide chemistry and potential functional applications in electronic devices.
Key Properties
Cross-validated computational properties for NaTlO2, 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 NaTlO2. 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 NaTlO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.85 | 0.0000 | -1.317 | — |
| R-3m (No. 166) | trigonal | 0.71 | 0.0000 | -1.222 | — |
| R-3m (No. 166) | trigonal | 0.62 | 0.0000 | -4.820 | 8.03 |
| I41/amd (No. 141) | tetragonal | 0.71 | 0.0141 | -4.806 | 8.04 |
| I41/amd (No. 141) | tetragonal | 0.76 | 0.0162 | -1.206 | — |
| — | — | 0.71 | 0.0199 | -1.297 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1104 | -1.112 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1434 | -4.677 | 7.98 |
| R-3m (No. 166) | trigonal | — | — | — | 7.97 |
| R-3m (No. 166) | trigonal | — | — | — | 8.06 |
| R-3m (No. 166) | trigonal | — | — | — | 8.12 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 8.41 |
Applications
Where NaTlO2 is used.
Frequently Asked Questions
Common questions about NaTlO2, answered from cross-validated data.
What is NaTlO2?
NaTlO2 is a thermodynamically stable, semiconducting ternary oxide known for its structural diversity and potential utility in materials research.
What is NaTlO2 used for?
What is the band gap of NaTlO2?
Is NaTlO2 a metal, semiconductor, or insulator?
Is NaTlO2 thermodynamically stable?
What is the crystal structure of NaTlO2?
How many polymorphs of NaTlO2 are known?
What elements does NaTlO2 contain?
Where does the data for NaTlO2 come from?
How It Compares
As a distinct ternary oxide, NaTlO2 occupies a specialized niche in materials science. Unlike simpler binary systems, its complex composition allows for nuanced electronic tuning, positioning it as an important reference point for researchers investigating the stability and behavior of alkali-thallium-oxygen frameworks.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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