Ca3Tl
Ca3Tl is a thermodynamically stable metallic intermetallic compound formed from calcium and thallium.
About Ca3Tl
Ca3Tl is a metallic intermetallic compound composed of calcium and thallium. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a subject of significant interest for structural and electronic characterization studies. The compound is well-represented in materials databases, reflecting its importance in understanding binary alloy systems.
As a metallic conductor, this material is primarily studied for its fundamental physical properties and its role in complex phase diagrams. Its stability and the availability of multiple reported structures suggest it is a robust candidate for researchers investigating the interplay between alkaline earth metals and heavy post-transition elements.
Key Properties
Cross-validated computational properties for Ca3Tl, 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.
Reported Structures
Lowest-energy structures reported for Ca3Tl, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -18.844 | 4.11 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0680 | -18.776 | 4.13 |
| — | — | — | — | — | — |
| — | — | — | — | — | 3.82 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 4.03 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.03 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.10 |
| Fm-3m (No. 225) | Cubic | — | — | — | 4.12 |
Applications
Where Ca3Tl is used.
Frequently Asked Questions
Common questions about Ca3Tl, answered from cross-validated data.
What is Ca3Tl?
Ca3Tl is a thermodynamically stable metallic intermetallic compound formed from calcium and thallium.
What is Ca3Tl used for?
What is the band gap of Ca3Tl?
Is Ca3Tl a metal, semiconductor, or insulator?
Is Ca3Tl thermodynamically stable?
What is the crystal structure of Ca3Tl?
What is the density of Ca3Tl?
How many polymorphs of Ca3Tl are known?
What elements does Ca3Tl contain?
Where does the data for Ca3Tl come from?
How It Compares
As a stable binary intermetallic, Ca3Tl serves as a representative example of how calcium-based systems can form well-defined, thermodynamically favorable structures. It stands as a baseline for understanding the bonding characteristics and structural diversity inherent in similar alkaline earth-thallium alloy systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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