Ba2F8Mg2
Ba2F8Mg2 is a wide-gap insulating fluoride compound that is considered thermodynamically stable and potentially synthesizable.
About Ba2F8Mg2
Ba2F8Mg2 is an insulating fluoride compound characterized by a wide electronic band gap. Its structure is defined by the arrangement of barium, magnesium, and fluorine ions, which contribute to its status as a stable, near-hull material that is likely synthesizable for experimental investigation.
This material is of significant interest in materials science due to its structural complexity, as evidenced by its presence across multiple structural databases. Its insulating nature and chemical composition suggest potential utility in specialized optical or dielectric applications where wide-gap materials are required.
Key Properties
Cross-validated computational properties for Ba2F8Mg2, aggregated across 4 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 Ba2F8Mg2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 6.80 | 0.0037 | -5.854 | 4.53 |
| Cmcm (No. 63) | orthorhombic | 7.10 | 0.0196 | -5.838 | 4.63 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.13 |
| Cmc21 (No. 36) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.14 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.14 |
| No. 0 | unknown | — | — | — | 1.14 |
Applications
Where Ba2F8Mg2 is used.
Frequently Asked Questions
Common questions about Ba2F8Mg2, answered from cross-validated data.
What is Ba2F8Mg2?
Ba2F8Mg2 is a wide-gap insulating fluoride compound that is considered thermodynamically stable and potentially synthesizable.
What is Ba2F8Mg2 used for?
What is the band gap of Ba2F8Mg2?
Is Ba2F8Mg2 a metal, semiconductor, or insulator?
Is Ba2F8Mg2 thermodynamically stable?
What is the crystal structure of Ba2F8Mg2?
What is the density of Ba2F8Mg2?
How many polymorphs of Ba2F8Mg2 are known?
What elements does Ba2F8Mg2 contain?
Where does the data for Ba2F8Mg2 come from?
How It Compares
As a unique fluoride phase, Ba2F8Mg2 occupies a distinct position within the landscape of alkaline-earth metal fluorides. While it lacks direct structural siblings in this specific grouping, its near-hull thermodynamic stability makes it a noteworthy subject for researchers exploring complex multi-cation 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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