Ba4F20Ni6
Ba4F20Ni6 is a complex, wide-gap insulating fluoride compound that exists in a metastable state.
About Ba4F20Ni6
Ba4F20Ni6 is a complex inorganic compound composed of barium, fluorine, and nickel. It exhibits a wide-band-gap insulating electronic character, which is characteristic of highly ionic fluoride frameworks that limit charge carrier mobility.
Due to its position above the thermodynamic hull, this material is considered metastable or unstable under standard conditions. Its existence in multiple structural databases highlights its role as an intriguing subject for computational studies into complex metal-fluoride architectures.
Key Properties
Cross-validated computational properties for Ba4F20Ni6, 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 Ba4F20Ni6, 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/m (No. 12) | monoclinic | 5.16 | 0.1097 | -5.748 | 5.10 |
| C2/m (No. 12) | — | — | — | — | — |
| — | — | — | — | — | 3.72 |
Frequently Asked Questions
Common questions about Ba4F20Ni6, answered from cross-validated data.
What is Ba4F20Ni6?
Ba4F20Ni6 is a complex, wide-gap insulating fluoride compound that exists in a metastable state.
What is the band gap of Ba4F20Ni6?
Is Ba4F20Ni6 a metal, semiconductor, or insulator?
Is Ba4F20Ni6 thermodynamically stable?
What is the crystal structure of Ba4F20Ni6?
What is the density of Ba4F20Ni6?
How many polymorphs of Ba4F20Ni6 are known?
What elements does Ba4F20Ni6 contain?
Where does the data for Ba4F20Ni6 come from?
How It Compares
As a unique entry within its chemical family, Ba4F20Ni6 serves as a specialized case study for understanding the structural constraints and stability limits of barium-nickel-fluoride systems.
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).
Analyze Ba4F20Ni6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →