Na1Se2Tl1
Na1Se2Tl1 is a metastable semiconducting ternary compound consisting of sodium, selenium, and thallium.
About Na1Se2Tl1
Na1Se2Tl1 is a ternary compound composed of sodium, selenium, and thallium. As a semiconducting material, it exhibits electronic properties that distinguish it from simple metallic or insulating phases, making it an intriguing subject for fundamental materials research.
Although it is classified as a metastable phase, this compound has been documented across multiple structural configurations. Its existence highlights the complex interplay between alkali metals and chalcogenides, providing insight into the structural diversity possible within this chemical system.
Key Properties
Cross-validated computational properties for Na1Se2Tl1, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Na1Se2Tl1, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 1.04 | 0.0296 | -21.999 | 5.87 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Na1Se2Tl1, answered from cross-validated data.
What is Na1Se2Tl1?
Na1Se2Tl1 is a metastable semiconducting ternary compound consisting of sodium, selenium, and thallium.
What is the band gap of Na1Se2Tl1?
Is Na1Se2Tl1 a metal, semiconductor, or insulator?
Is Na1Se2Tl1 thermodynamically stable?
What is the crystal structure of Na1Se2Tl1?
What is the density of Na1Se2Tl1?
How many polymorphs of Na1Se2Tl1 are known?
What elements does Na1Se2Tl1 contain?
Where does the data for Na1Se2Tl1 come from?
How It Compares
As a unique ternary chalcogenide, Na1Se2Tl1 represents a specialized structural arrangement within the broader field of sodium-thallium-selenium chemistry. Its metastable nature suggests that its synthesis requires precise control over thermodynamic conditions compared to more stable, naturally occurring binary counterparts.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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