Ba2LiTl
Ba2LiTl is a semiconducting ternary intermetallic compound composed of barium, lithium, and thallium that is currently of interest for theoretical structural analysis.
About Ba2LiTl
Ba2LiTl is a complex ternary intermetallic compound composed of barium, lithium, and thallium. It exhibits semiconducting electronic behavior, marking it as a unique candidate for fundamental studies in condensed matter physics and electronic structure theory.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable under ambient conditions. Its existence in multiple reported structures across databases highlights its significance as a subject of ongoing computational and experimental investigation.
Key Properties
Cross-validated computational properties for Ba2LiTl, 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 Ba2LiTl, 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 | 0.40 | 1.1914 | -1.010 | 0.40 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 5.79 |
| — | — | — | — | — | 5.06 |
Applications
Where Ba2LiTl is used.
Frequently Asked Questions
Common questions about Ba2LiTl, answered from cross-validated data.
What is Ba2LiTl?
Ba2LiTl is a semiconducting ternary intermetallic compound composed of barium, lithium, and thallium that is currently of interest for theoretical structural analysis.
What is Ba2LiTl used for?
What is the band gap of Ba2LiTl?
Is Ba2LiTl a metal, semiconductor, or insulator?
Is Ba2LiTl thermodynamically stable?
What is the crystal structure of Ba2LiTl?
What is the density of Ba2LiTl?
How many polymorphs of Ba2LiTl are known?
What elements does Ba2LiTl contain?
Where does the data for Ba2LiTl come from?
How It Compares
As a unique ternary phase, Ba2LiTl represents a specialized case within the broader landscape of barium-lithium-thallium intermetallics, serving as a distinct point of reference for researchers analyzing the stability limits of complex metallic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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