Ca1Tl2Y1
Ca1Tl2Y1 is a semimetallic ternary intermetallic compound that exhibits significant structural complexity and thermodynamic metastability.
About Ca1Tl2Y1
Ca1Tl2Y1 is a ternary intermetallic compound that exhibits a near-zero-gap electronic structure, placing it in the category of semimetallic materials. Its complex composition involving calcium, thallium, and yttrium results in a high degree of structural variety, as evidenced by the numerous reported configurations found in materials databases. The compound is considered thermodynamically metastable, as it resides above the convex hull. This status suggests that while it can be synthesized under specific conditions, it remains a subject of fundamental interest for researchers investigating the stability and phase behavior of complex ternary systems.
Key Properties
Cross-validated computational properties for Ca1Tl2Y1, 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 Ca1Tl2Y1, 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 | 0.04 | 1.9756 | -31.940 | 0.57 |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
Applications
Where Ca1Tl2Y1 is used.
Frequently Asked Questions
Common questions about Ca1Tl2Y1, answered from cross-validated data.
What is Ca1Tl2Y1?
Ca1Tl2Y1 is a semimetallic ternary intermetallic compound that exhibits significant structural complexity and thermodynamic metastability.
What is Ca1Tl2Y1 used for?
What is the band gap of Ca1Tl2Y1?
Is Ca1Tl2Y1 a metal, semiconductor, or insulator?
Is Ca1Tl2Y1 thermodynamically stable?
What is the crystal structure of Ca1Tl2Y1?
What is the density of Ca1Tl2Y1?
How many polymorphs of Ca1Tl2Y1 are known?
What elements does Ca1Tl2Y1 contain?
Where does the data for Ca1Tl2Y1 come from?
How It Compares
As a unique ternary phase, Ca1Tl2Y1 serves as a distinct case study in the exploration of calcium-thallium-yttrium chemistry. Unlike more common binary alloys, this compound occupies a niche structural space, and its metastability highlights the challenges in synthesizing complex intermetallics that do not naturally settle into the lowest energy ground states.
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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