CaTl
CaTl is a thermodynamically stable metallic compound composed of calcium and thallium.
About CaTl
CaTl is a metallic intermetallic compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its character as a metal suggests high electrical conductivity and potential utility in specialized electronic or structural applications where metallic bonding is required.
With numerous reported structures across multiple databases, this compound is a well-documented subject of study in solid-state chemistry. Its stability makes it a reliable candidate for researchers investigating the fundamental interactions between alkaline earth metals and heavy post-transition metals.
Key Properties
Cross-validated computational properties for CaTl, aggregated across 5 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 CaTl. 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 CaTl, 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 | -30.621 | 7.03 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.509 | — |
| — | — | 0.00 | 0.0012 | -0.452 | — |
| — | — | 0.00 | 0.0036 | -0.450 | — |
| — | — | 0.00 | 0.0080 | -0.445 | — |
| — | — | 0.00 | 0.1632 | -0.290 | — |
| — | — | 0.00 | 0.1689 | -0.285 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1704 | -0.338 | — |
| — | — | 0.00 | 0.2611 | -0.192 | — |
| — | — | 0.00 | 0.2961 | -0.157 | — |
| — | — | 0.00 | 0.4112 | -0.042 | — |
| — | — | 0.00 | 0.7983 | 0.345 | — |
Applications
Where CaTl is used.
Frequently Asked Questions
Common questions about CaTl, answered from cross-validated data.
What is CaTl?
CaTl is a thermodynamically stable metallic compound composed of calcium and thallium.
What is CaTl used for?
What is the band gap of CaTl?
Is CaTl a metal, semiconductor, or insulator?
Is CaTl thermodynamically stable?
What is the crystal structure of CaTl?
What is the density of CaTl?
How many polymorphs of CaTl are known?
What elements does CaTl contain?
Where does the data for CaTl come from?
How It Compares
As a distinct intermetallic phase, CaTl serves as an important reference point for understanding binary systems involving calcium and thallium. It represents a stable configuration that provides insight into the complex structural landscape of metallic alloys.
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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