Br16K4Tl4
Br16K4Tl4 is a stable, semiconducting ternary bromide compound composed of potassium, thallium, and bromine.
About Br16K4Tl4
Br16K4Tl4 is a complex bromide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of potassium, thallium, and bromine atoms that maintains structural integrity under standard conditions. This stability makes it a significant subject for researchers investigating the interplay between heavy metal cations and halide frameworks.
With multiple reported structures across various databases, this material is well-documented for its specific crystalline arrangements. Its semiconducting nature suggests potential utility in electronic or optoelectronic applications where tunable charge transport is required. The compound serves as a valuable entry in the study of ternary halide systems.
Key Properties
Cross-validated computational properties for Br16K4Tl4, 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 Br16K4Tl4, 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. |
|---|---|---|---|---|---|
| Pnna (No. 52) | orthorhombic | 1.81 | 0.0000 | -2.984 | 4.22 |
| Pnna (No. 52) | — | — | — | — | — |
| — | — | — | — | — | 2.90 |
| — | — | — | — | — | 3.71 |
Applications
Where Br16K4Tl4 is used.
Frequently Asked Questions
Common questions about Br16K4Tl4, answered from cross-validated data.
What is Br16K4Tl4?
Br16K4Tl4 is a stable, semiconducting ternary bromide compound composed of potassium, thallium, and bromine.
What is Br16K4Tl4 used for?
What is the band gap of Br16K4Tl4?
Is Br16K4Tl4 a metal, semiconductor, or insulator?
Is Br16K4Tl4 thermodynamically stable?
What is the crystal structure of Br16K4Tl4?
What is the density of Br16K4Tl4?
How many polymorphs of Br16K4Tl4 are known?
What elements does Br16K4Tl4 contain?
Where does the data for Br16K4Tl4 come from?
How It Compares
As a unique ternary bromide, Br16K4Tl4 occupies a distinct position within halide-based materials science. While many related halide systems are investigated for their ionic conductivity or optical transparency, this compound is notable for its confirmed thermodynamic stability, which distinguishes it from metastable phases that may decompose or undergo phase transitions under similar conditions.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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