As1Na2Tl1
As1Na2Tl1 is a semimetallic ternary compound of arsenic, sodium, and thallium that exhibits significant structural diversity despite its thermodynamic instability.
About As1Na2Tl1
As1Na2Tl1 is a complex ternary compound composed of arsenic, sodium, and thallium. It exhibits a semimetallic electronic character, placing it in a unique position between traditional semiconductors and metallic conductors. Its structural landscape is notably diverse, with numerous reported configurations within materials databases.
Because this compound sits above the thermodynamic hull, it is considered likely unstable under standard conditions, suggesting that its synthesis requires specific kinetic stabilization or high-pressure environments. Its existence in multiple structural forms highlights the intricate bonding interplay between the alkali metal, the post-transition metal, and the pnictogen.
Key Properties
Cross-validated computational properties for As1Na2Tl1, 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 As1Na2Tl1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.02 | 1.1837 | -17.978 | 0.35 |
| Imm2 (No. 44) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
Frequently Asked Questions
Common questions about As1Na2Tl1, answered from cross-validated data.
What is As1Na2Tl1?
As1Na2Tl1 is a semimetallic ternary compound of arsenic, sodium, and thallium that exhibits significant structural diversity despite its thermodynamic instability.
What is the band gap of As1Na2Tl1?
Is As1Na2Tl1 a metal, semiconductor, or insulator?
Is As1Na2Tl1 thermodynamically stable?
What is the crystal structure of As1Na2Tl1?
What is the density of As1Na2Tl1?
How many polymorphs of As1Na2Tl1 are known?
What elements does As1Na2Tl1 contain?
Where does the data for As1Na2Tl1 come from?
How It Compares
As1Na2Tl1 represents a specialized case within ternary pnictide chemistry. As a semimetallic phase that lacks a stable ground state, it serves as an important subject for studying structural polymorphism and the limits of phase stability in alkali-thallium-arsenic 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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