B2O6Tl6
B2O6Tl6 is a thermodynamically stable, semiconducting inorganic borate compound.
About B2O6Tl6
B2O6Tl6 is a complex borate compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
Its stability and electronic properties make it a subject of interest for researchers investigating new inorganic semiconductors. The existence of multiple reported structures highlights its structural versatility and potential for tuning in various solid-state applications.
Key Properties
Cross-validated computational properties for B2O6Tl6, 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 B2O6Tl6, 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/m (No. 176) | hexagonal | 1.30 | 0.0000 | -5.736 | 7.95 |
| — | — | — | — | — | 7.46 |
| P63/m (No. 176) | — | — | — | — | — |
| P63/m (No. 176) | — | — | — | — | — |
| P63/m (No. 176) | — | — | — | — | — |
Applications
Where B2O6Tl6 is used.
Frequently Asked Questions
Common questions about B2O6Tl6, answered from cross-validated data.
What is B2O6Tl6?
B2O6Tl6 is a thermodynamically stable, semiconducting inorganic borate compound.
What is B2O6Tl6 used for?
What is the band gap of B2O6Tl6?
Is B2O6Tl6 a metal, semiconductor, or insulator?
Is B2O6Tl6 thermodynamically stable?
What is the crystal structure of B2O6Tl6?
What is the density of B2O6Tl6?
How many polymorphs of B2O6Tl6 are known?
What elements does B2O6Tl6 contain?
Where does the data for B2O6Tl6 come from?
How It Compares
As a unique member of its chemical family, B2O6Tl6 serves as a stable reference point for understanding the interplay between thallium and boron-oxygen frameworks. Its position on the convex hull suggests a favorable energy state that distinguishes it from more metastable or transient phases in similar borate systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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