NaTl
NaTl is a thermodynamically stable metallic intermetallic compound.
About NaTl
NaTl is a metallic intermetallic compound characterized by its high degree of thermodynamic stability, as it sits directly on the convex hull. Its electronic structure exhibits metallic behavior, lacking a band gap, which distinguishes it from semiconducting or insulating materials in similar chemical spaces. Due to its well-documented structural diversity, this compound serves as a significant subject for studies in solid-state chemistry and crystallography. Researchers utilize its stable configuration to understand the fundamental bonding interactions between alkali metals and heavy post-transition metals.
Key Properties
Cross-validated computational properties for NaTl, aggregated across 5 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaTl. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NaTl, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -28.538 | 7.22 |
| — | — | 0.00 | 0.0000 | -0.169 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -0.135 | — |
| — | — | 0.00 | 0.0112 | -0.158 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0245 | -0.111 | — |
| — | — | 0.00 | 0.0254 | -0.144 | — |
| — | — | 0.00 | 0.0281 | -0.141 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0295 | -0.106 | — |
| — | — | 0.00 | 0.0320 | -0.137 | — |
| — | — | 0.00 | 0.0323 | -0.137 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0437 | -28.494 | 6.45 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0459 | -28.492 | 6.40 |
Applications
Where NaTl is used.
Frequently Asked Questions
Common questions about NaTl, answered from cross-validated data.
What is NaTl?
NaTl is a thermodynamically stable metallic intermetallic compound.
What is NaTl used for?
What is the band gap of NaTl?
Is NaTl a metal, semiconductor, or insulator?
Is NaTl thermodynamically stable?
What is the crystal structure of NaTl?
What is the density of NaTl?
How many polymorphs of NaTl are known?
What elements does NaTl contain?
Where does the data for NaTl come from?
How It Compares
As a thermodynamically stable metallic phase, NaTl represents a foundational example of binary intermetallic systems where the constituent elements form a robust, ordered structure. Without direct structural siblings in this specific dataset, it serves as a primary reference point for investigating the electronic and physical properties of sodium-thallium binary alloys.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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