Be4Ca4F4O16P4
Be4Ca4F4O16P4 is a complex, wide-gap insulating compound containing beryllium, calcium, and phosphate that is considered potentially synthesizable.
About Be4Ca4F4O16P4
Be4Ca4F4O16P4 is a complex inorganic compound characterized by its insulating electronic nature and wide-gap behavior. Its structural complexity arises from the integration of beryllium, calcium, and phosphate units, which contribute to its distinct chemical identity.
As a material identified as being near the thermodynamic hull, this compound is considered a promising candidate for synthesis. Its stability profile suggests it could play a role in specialized materials science research where insulating properties are required.
Key Properties
Cross-validated computational properties for Be4Ca4F4O16P4, 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 Be4Ca4F4O16P4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 6.11 | 0.0063 | -7.428 | 2.95 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.75 |
Frequently Asked Questions
Common questions about Be4Ca4F4O16P4, answered from cross-validated data.
What is Be4Ca4F4O16P4?
Be4Ca4F4O16P4 is a complex, wide-gap insulating compound containing beryllium, calcium, and phosphate that is considered potentially synthesizable.
What is the band gap of Be4Ca4F4O16P4?
Is Be4Ca4F4O16P4 a metal, semiconductor, or insulator?
Is Be4Ca4F4O16P4 thermodynamically stable?
What is the crystal structure of Be4Ca4F4O16P4?
What is the density of Be4Ca4F4O16P4?
How many polymorphs of Be4Ca4F4O16P4 are known?
What elements does Be4Ca4F4O16P4 contain?
Where does the data for Be4Ca4F4O16P4 come from?
How It Compares
As a unique complex phosphate, Be4Ca4F4O16P4 represents an interesting case study in multi-element inorganic synthesis. Without direct structural analogs in its immediate class, it stands as a distinct entry point for exploring the interplay between beryllium-based frameworks and calcium-phosphate matrices.
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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