Ba2Cu2F14Fe2
Ba2Cu2F14Fe2 is a semiconducting, near-hull stable fluoride compound containing barium, copper, and iron.
About Ba2Cu2F14Fe2
Ba2Cu2F14Fe2 is a complex fluoride material characterized by its semiconducting electronic nature. Its composition, incorporating barium, copper, and iron, places it within a specialized group of transition metal fluorides that exhibit intriguing structural diversity. The material is recognized for its thermodynamic stability, sitting near the convex hull, which suggests it is a viable candidate for experimental synthesis and characterization. Researchers study this compound to understand how the interplay between these specific metallic cations and the fluoride anion lattice influences electronic behavior. Its presence across multiple structural databases highlights its significance as a subject of interest in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ba2Cu2F14Fe2, 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 Ba2Cu2F14Fe2, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.37 | 0.0151 | -5.658 | 4.68 |
| Cc (No. 9) | monoclinic | 0.12 | 0.0238 | -5.649 | 4.66 |
| — | — | — | — | — | 4.67 |
| Cc (No. 9) | — | — | — | — | — |
Applications
Where Ba2Cu2F14Fe2 is used.
Frequently Asked Questions
Common questions about Ba2Cu2F14Fe2, answered from cross-validated data.
What is Ba2Cu2F14Fe2?
Ba2Cu2F14Fe2 is a semiconducting, near-hull stable fluoride compound containing barium, copper, and iron.
What is Ba2Cu2F14Fe2 used for?
What is the band gap of Ba2Cu2F14Fe2?
Is Ba2Cu2F14Fe2 a metal, semiconductor, or insulator?
Is Ba2Cu2F14Fe2 thermodynamically stable?
What is the crystal structure of Ba2Cu2F14Fe2?
What is the density of Ba2Cu2F14Fe2?
How many polymorphs of Ba2Cu2F14Fe2 are known?
What elements does Ba2Cu2F14Fe2 contain?
Where does the data for Ba2Cu2F14Fe2 come from?
How It Compares
As a distinct member of the transition metal fluoride family, Ba2Cu2F14Fe2 occupies a unique niche due to its specific stoichiometry and electronic properties. While many related fluoride compounds are insulating, this material's semiconducting character distinguishes it from more common, wide-gap ionic fluoride frameworks, marking it as a specialized subject for further investigation into complex multi-metal fluoride 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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