Br16Fe4Tl4
Br16Fe4Tl4 is a thermodynamically stable, semimetallic iron-thallium bromide compound.
About Br16Fe4Tl4
Br16Fe4Tl4 is a complex inorganic compound characterized by its thermodynamically stable nature. As a member of the iron-thallium-bromide system, it occupies a position on the convex hull, indicating robust structural integrity under standard conditions.
The material exhibits a near-zero-gap electronic character, placing it in the semimetallic regime. This electronic behavior makes it a subject of interest for fundamental studies into charge transport and magnetic interactions within halide-based frameworks.
Key Properties
Cross-validated computational properties for Br16Fe4Tl4, 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 Br16Fe4Tl4, 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 | 0.04 | 0.0000 | -3.925 | 4.65 |
| — | — | — | — | — | 4.39 |
| Pnna (No. 52) | — | — | — | — | — |
Applications
Where Br16Fe4Tl4 is used.
Frequently Asked Questions
Common questions about Br16Fe4Tl4, answered from cross-validated data.
What is Br16Fe4Tl4?
Br16Fe4Tl4 is a thermodynamically stable, semimetallic iron-thallium bromide compound.
What is Br16Fe4Tl4 used for?
What is the band gap of Br16Fe4Tl4?
Is Br16Fe4Tl4 a metal, semiconductor, or insulator?
Is Br16Fe4Tl4 thermodynamically stable?
What is the crystal structure of Br16Fe4Tl4?
What is the density of Br16Fe4Tl4?
How many polymorphs of Br16Fe4Tl4 are known?
What elements does Br16Fe4Tl4 contain?
Where does the data for Br16Fe4Tl4 come from?
How It Compares
As a unique inorganic phase, Br16Fe4Tl4 serves as a distinct representative of its chemical family. Its stability and semimetallic nature differentiate it from more common insulating halide salts, positioning it as a specialized material for exploring electronic transitions in multi-element 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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