NaTlHg2
NaTlHg2 is a semimetallic ternary intermetallic compound composed of sodium, thallium, and mercury that is theoretically stable enough to be synthesized.
About NaTlHg2
NaTlHg2 is a complex ternary intermetallic compound composed of sodium, thallium, and mercury. Its electronic structure exhibits a near-zero-gap character, placing it in the regime of semimetals where conduction properties are highly sensitive to atomic arrangement.
This material is considered to be near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. Given the multiple structural configurations reported in databases, it represents an intriguing subject for investigating phase stability in mercury-bearing ternary systems.
Key Properties
Cross-validated computational properties for NaTlHg2, 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.
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 NaTlHg2, 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 | 0.00 | 0.0134 | -39.054 | 10.12 |
| Immm (No. 71) | orthorhombic | 0.03 | 0.7124 | -38.356 | 0.85 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 9.52 |
| Fm-3m (No. 225) | Cubic | — | — | — | 9.88 |
| Fm-3m (No. 225) | Cubic | — | — | — | 10.08 |
Applications
Where NaTlHg2 is used.
Frequently Asked Questions
Common questions about NaTlHg2, answered from cross-validated data.
What is NaTlHg2?
NaTlHg2 is a semimetallic ternary intermetallic compound composed of sodium, thallium, and mercury that is theoretically stable enough to be synthesized.
What is NaTlHg2 used for?
What is the band gap of NaTlHg2?
Is NaTlHg2 a metal, semiconductor, or insulator?
Is NaTlHg2 thermodynamically stable?
What is the crystal structure of NaTlHg2?
What is the density of NaTlHg2?
How many polymorphs of NaTlHg2 are known?
What elements does NaTlHg2 contain?
Where does the data for NaTlHg2 come from?
How It Compares
As a unique ternary phase, NaTlHg2 serves as a distinct example of how alkali metals, post-transition metals, and heavy chalcogen-like elements interact to form stable or metastable crystal lattices in the absence of more common binary counterparts.
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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