Na3TlO2
This compound is a ternary oxide containing sodium, thallium, and oxygen. It is primarily utilized in specialized solid-state chemistry research and as a precursor for synthesizing more complex inorganic materials.
NaOTl
Overview
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.
1.85 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.
5
3 databases, 1 space group
Crystallography
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 | 1.85 | 0.0000 | -4.052 | 5.00 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.72 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.91 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.94 |
Uses
Applications
Where Na3TlO2 is used.
Solid-state chemistry researchPrecursor for inorganic synthesis
Reference
Frequently Asked Questions
Common questions about Na3TlO2, answered from cross-validated data.
What is Na3TlO2?
This compound is a ternary oxide containing sodium, thallium, and oxygen. It is primarily utilized in specialized solid-state chemistry research and as a precursor for synthesizing more complex inorganic materials.
More questions
What is Na3TlO2 used for?
Na3TlO2 is used in solid-state chemistry research and precursor for inorganic synthesis.
What is the band gap of Na3TlO2?
Na3TlO2 has a DFT-computed band gap of 1.85 eV across 5 reported structures.
Is Na3TlO2 a metal, semiconductor, or insulator?
With a band gap up to 1.85 eV it is a semiconductor.
Is Na3TlO2 thermodynamically stable?
Yes — Na3TlO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na3TlO2?
The lowest-energy reported polymorph of Na3TlO2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Na3TlO2?
The computed density of the ground-state structure of Na3TlO2 is 5.00 g/cm³.
How many polymorphs of Na3TlO2 are known?
5 structures of Na3TlO2 are reported across 3 databases, spanning 1 distinct space group.
What elements does Na3TlO2 contain?
Na3TlO2 contains Na, O, and Tl (3 elements).
Where does the data for Na3TlO2 come from?
Na3TlO2 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.
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