Ba2Be2F2O8P2
Ba2Be2F2O8P2 is a thermodynamically stable, wide-gap insulating compound composed of barium, beryllium, fluorine, oxygen, and phosphorus.
About Ba2Be2F2O8P2
Ba2Be2F2O8P2 is a complex inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material residing on the convex hull, it exhibits a robust structural configuration that makes it a subject of interest for fundamental materials research.
Its unique combination of barium, beryllium, fluorine, oxygen, and phosphorus suggests a specialized role in high-performance applications. The wide-gap insulating behavior indicates potential utility in fields requiring stable dielectric or optical components where electronic conductivity must be minimized.
Key Properties
Cross-validated computational properties for Ba2Be2F2O8P2, 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 Ba2Be2F2O8P2, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 6.05 | 0.0000 | -7.422 | 4.33 |
| P1 (No. 1) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.08 |
| No. 0 | unknown | — | — | — | 0.54 |
Applications
Where Ba2Be2F2O8P2 is used.
Frequently Asked Questions
Common questions about Ba2Be2F2O8P2, answered from cross-validated data.
What is Ba2Be2F2O8P2?
Ba2Be2F2O8P2 is a thermodynamically stable, wide-gap insulating compound composed of barium, beryllium, fluorine, oxygen, and phosphorus.
What is Ba2Be2F2O8P2 used for?
What is the band gap of Ba2Be2F2O8P2?
Is Ba2Be2F2O8P2 a metal, semiconductor, or insulator?
Is Ba2Be2F2O8P2 thermodynamically stable?
What is the crystal structure of Ba2Be2F2O8P2?
What is the density of Ba2Be2F2O8P2?
How many polymorphs of Ba2Be2F2O8P2 are known?
What elements does Ba2Be2F2O8P2 contain?
Where does the data for Ba2Be2F2O8P2 come from?
How It Compares
As a distinct inorganic compound, Ba2Be2F2O8P2 represents a specialized structural motif within its chemical family. While it currently stands as a unique entry without direct structural siblings in this dataset, it serves as a benchmark for stability and composition in complex fluorophosphate 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).
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