Ba8Ca8O56P16
Ba8Ca8O56P16 is a wide-gap insulating phosphate compound that is theoretically stable enough to be synthesized for research purposes.
About Ba8Ca8O56P16
Ba8Ca8O56P16 is a complex phosphate material characterized by its insulating electronic nature. As a wide-gap material, it is structurally distinct and offers potential for specialized applications in advanced ceramics or optical materials.
Given its near-hull thermodynamic stability, this compound is considered a likely candidate for experimental synthesis. Its unique arrangement of barium, calcium, and phosphorus atoms positions it as an interesting subject for further investigation in inorganic materials research.
Key Properties
Cross-validated computational properties for Ba8Ca8O56P16, 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 Ba8Ca8O56P16, 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 | 5.53 | 0.0023 | -7.706 | 3.82 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.96 |
Applications
Where Ba8Ca8O56P16 is used.
Frequently Asked Questions
Common questions about Ba8Ca8O56P16, answered from cross-validated data.
What is Ba8Ca8O56P16?
Ba8Ca8O56P16 is a wide-gap insulating phosphate compound that is theoretically stable enough to be synthesized for research purposes.
What is Ba8Ca8O56P16 used for?
What is the band gap of Ba8Ca8O56P16?
Is Ba8Ca8O56P16 a metal, semiconductor, or insulator?
Is Ba8Ca8O56P16 thermodynamically stable?
What is the crystal structure of Ba8Ca8O56P16?
What is the density of Ba8Ca8O56P16?
How many polymorphs of Ba8Ca8O56P16 are known?
What elements does Ba8Ca8O56P16 contain?
Where does the data for Ba8Ca8O56P16 come from?
How It Compares
As a unique inorganic phosphate, Ba8Ca8O56P16 represents a specialized structural motif within the broader landscape of alkaline earth metal phosphates. While it does not share a direct structural family with common binary phosphates, its stability profile distinguishes it as a promising target for synthesis compared to more metastable complex oxides.
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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