Ca1Li1Tl2
Ca1Li1Tl2 is a semimetallic ternary intermetallic compound composed of calcium, lithium, and thallium.
About Ca1Li1Tl2
Ca1Li1Tl2 is a ternary intermetallic compound composed of calcium, lithium, and thallium. It exhibits a near-zero-gap electronic character, placing it in the category of semimetallic materials that bridge the gap between conductors and insulators.
Due to its position above the thermodynamic hull, this compound is considered metastable, which makes it a subject of significant interest in structural phase studies. Its complex bonding environment is highlighted by the high number of reported structural variations found in computational databases.
Key Properties
Cross-validated computational properties for Ca1Li1Tl2, 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 Ca1Li1Tl2, 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 | 0.05 | 1.4508 | -27.879 | 0.51 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ca1Li1Tl2 is used.
Frequently Asked Questions
Common questions about Ca1Li1Tl2, answered from cross-validated data.
What is Ca1Li1Tl2?
Ca1Li1Tl2 is a semimetallic ternary intermetallic compound composed of calcium, lithium, and thallium.
What is Ca1Li1Tl2 used for?
What is the band gap of Ca1Li1Tl2?
Is Ca1Li1Tl2 a metal, semiconductor, or insulator?
Is Ca1Li1Tl2 thermodynamically stable?
What is the crystal structure of Ca1Li1Tl2?
What is the density of Ca1Li1Tl2?
How many polymorphs of Ca1Li1Tl2 are known?
What elements does Ca1Li1Tl2 contain?
Where does the data for Ca1Li1Tl2 come from?
How It Compares
As a unique ternary phase, Ca1Li1Tl2 serves as a specialized example of how alkali and alkaline earth metals interact with heavy post-transition elements like thallium to form intricate, potentially unstable crystalline frameworks.
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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