BaCaTl2
BaCaTl2 is a semimetallic ternary compound of barium, calcium, and thallium that exists in a metastable state.
About BaCaTl2
BaCaTl2 is an inorganic ternary compound composed of barium, calcium, and thallium. It exhibits semimetallic electronic character, placing it in a regime where conductive properties are highly sensitive to its specific atomic arrangement.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable under standard conditions. Its existence across multiple reported structures highlights the complexity of its phase space and the challenges associated with its synthesis and characterization.
Key Properties
Cross-validated computational properties for BaCaTl2, 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 BaCaTl2, 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 | 1.6093 | -0.923 | 0.54 |
| P4/mmm (No. 123) | — | — | — | — | — |
| — | — | — | — | — | 7.00 |
Frequently Asked Questions
Common questions about BaCaTl2, answered from cross-validated data.
What is BaCaTl2?
BaCaTl2 is a semimetallic ternary compound of barium, calcium, and thallium that exists in a metastable state.
What is the band gap of BaCaTl2?
Is BaCaTl2 a metal, semiconductor, or insulator?
Is BaCaTl2 thermodynamically stable?
What is the crystal structure of BaCaTl2?
What is the density of BaCaTl2?
How many polymorphs of BaCaTl2 are known?
What elements does BaCaTl2 contain?
Where does the data for BaCaTl2 come from?
How It Compares
As a unique ternary phase within this chemical system, BaCaTl2 represents a distinct structural configuration that does not have direct, well-documented structural siblings in this specific grouping. Its role is that of an exploratory material that provides insight into the bonding interactions between alkaline earth metals and thallium.
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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