NaTlO2
Sodium thallate is an inorganic ternary oxide compound containing sodium and thallium. It is primarily studied in the context of solid-state chemistry and materials research regarding alkali metal thallates.
NaOTl
Overview
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.
0.62–0.71 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 3 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| 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 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1434 | -4.677 | 7.98 |
| I41/amd (No. 141) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| I41/amd (No. 141) | Tetragonal | — | — | — | 7.60 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.64 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 8.08 |
| R-3m (No. 166) | Trigonal | — | — | — | 8.12 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 7.92 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.97 |
Uses
Applications
Where NaTlO2 is used.
Solid-state chemistry researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about NaTlO2, answered from cross-validated data.
What is NaTlO2?
Sodium thallate is an inorganic ternary oxide compound containing sodium and thallium. It is primarily studied in the context of solid-state chemistry and materials research regarding alkali metal thallates.
More questions
What is NaTlO2 used for?
NaTlO2 is used in solid-state chemistry research and materials science studies.
What is the band gap of NaTlO2?
NaTlO2 has a DFT-computed band gap of 0.62–0.71 eV across 15 reported structures.
Is NaTlO2 a metal, semiconductor, or insulator?
With a band gap up to 0.71 eV it is a semiconductor.
Is NaTlO2 thermodynamically stable?
Yes — NaTlO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of NaTlO2?
The lowest-energy reported polymorph of NaTlO2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of NaTlO2?
The computed density of the ground-state structure of NaTlO2 is 8.03 g/cm³.
How many polymorphs of NaTlO2 are known?
15 structures of NaTlO2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does NaTlO2 contain?
NaTlO2 contains Na, O, and Tl (3 elements).
Where does the data for NaTlO2 come from?
NaTlO2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze NaTlO2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →