TlBCl2
TlBCl2 is a semiconducting ternary compound containing thallium, boron, and chlorine that is currently being investigated for its structural properties.
About TlBCl2
TlBCl2 is a complex inorganic compound composed of thallium, boron, and chlorine. As a semiconducting material, it represents a unique intersection of heavy metal chemistry and light element boron-halide frameworks.
While the compound is currently identified as being above the thermodynamic hull, its structural diversity is evidenced by multiple reported configurations across research databases. This suggests a complex energy landscape that remains a subject of interest for fundamental materials exploration.
Key Properties
Cross-validated computational properties for TlBCl2, 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 TlBCl2, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.80 | 1.5616 | -2.766 | 5.18 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.34 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 4.57 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 4.18 |
| F-43m (No. 216) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 3.84 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.26 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.77 |
Frequently Asked Questions
Common questions about TlBCl2, answered from cross-validated data.
What is TlBCl2?
TlBCl2 is a semiconducting ternary compound containing thallium, boron, and chlorine that is currently being investigated for its structural properties.
What is the band gap of TlBCl2?
Is TlBCl2 a metal, semiconductor, or insulator?
Is TlBCl2 thermodynamically stable?
What is the crystal structure of TlBCl2?
What is the density of TlBCl2?
How many polymorphs of TlBCl2 are known?
What elements does TlBCl2 contain?
Where does the data for TlBCl2 come from?
How It Compares
As a unique ternary halide, TlBCl2 occupies a specialized niche in materials science where its semiconducting nature distinguishes it from more common ionic salts. Without direct structural siblings in this specific class, it serves as an intriguing case study for how heavy cations influence the stability and electronic properties of boron-halide lattices.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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