LiTl
LiTl is a stable, metallic binary compound formed from lithium and thallium.
About LiTl
LiTl is a metallic intermetallic compound that occupies a stable position on the thermodynamic convex hull. Its electronic character is defined by its metallic nature, lacking a band gap, which influences its behavior in various solid-state environments.
Due to its significant structural data richness, this compound serves as a key reference point for researchers studying lithium-thallium interactions. It is a well-documented phase that provides insight into the bonding and structural preferences of binary alloys containing heavy post-transition metals.
Key Properties
Cross-validated computational properties for LiTl, aggregated across 6 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 LiTl. 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 LiTl, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -28.039 | 8.62 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.245 | — |
| — | — | 0.00 | 0.0001 | -0.233 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0423 | -0.202 | — |
| — | — | 0.00 | 0.0755 | -0.158 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0791 | -27.960 | 7.77 |
| — | — | 0.00 | 0.0837 | -0.150 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0908 | -27.948 | 7.63 |
| — | — | 0.00 | 0.0948 | -0.139 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1458 | -0.099 | — |
| — | — | 0.00 | 0.1682 | -0.065 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1762 | -27.862 | 6.96 |
Applications
Where LiTl is used.
Frequently Asked Questions
Common questions about LiTl, answered from cross-validated data.
What is LiTl?
LiTl is a stable, metallic binary compound formed from lithium and thallium.
What is LiTl used for?
What is the band gap of LiTl?
Is LiTl a metal, semiconductor, or insulator?
Is LiTl thermodynamically stable?
What is the crystal structure of LiTl?
What is the density of LiTl?
How many polymorphs of LiTl are known?
What elements does LiTl contain?
Where does the data for LiTl come from?
How It Compares
As a stable binary phase, LiTl represents a fundamental study in intermetallic chemistry, serving as a baseline for understanding the interactions between alkali metals and heavy p-block elements in the absence of specific structural siblings.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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