Na2Sb1Tl1
Na2Sb1Tl1 is a thermodynamically stable semiconducting ternary compound containing sodium, antimony, and thallium.
About Na2Sb1Tl1
Na2Sb1Tl1 is a distinct ternary compound composed of sodium, antimony, and thallium. It is recognized for its semiconducting electronic character and resides on the convex hull, indicating it is a thermodynamically stable phase under standard conditions.
This material is of significant interest in materials science due to its structural diversity, with numerous reported configurations. Its stable nature makes it a compelling candidate for fundamental studies into the electronic behavior of ternary pnictide-based systems.
Key Properties
Cross-validated computational properties for Na2Sb1Tl1, 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 Na2Sb1Tl1, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.38 | 0.0000 | -21.919 | 5.79 |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Na2Sb1Tl1, answered from cross-validated data.
What is Na2Sb1Tl1?
Na2Sb1Tl1 is a thermodynamically stable semiconducting ternary compound containing sodium, antimony, and thallium.
What is the band gap of Na2Sb1Tl1?
Is Na2Sb1Tl1 a metal, semiconductor, or insulator?
Is Na2Sb1Tl1 thermodynamically stable?
What is the crystal structure of Na2Sb1Tl1?
What is the density of Na2Sb1Tl1?
How many polymorphs of Na2Sb1Tl1 are known?
What elements does Na2Sb1Tl1 contain?
Where does the data for Na2Sb1Tl1 come from?
How It Compares
As a unique ternary phase, Na2Sb1Tl1 serves as a foundational example of how alkali metals, pnictogens, and heavy post-transition metals interact to form stable semiconducting architectures. It provides a distinct reference point for exploring the electronic and structural landscape of complex ternary systems.
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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