Ba8O28P8
Ba8O28P8 is a thermodynamically stable, wide-band-gap insulating barium phosphate compound.
About Ba8O28P8
Ba8O28P8 is a complex barium-based phosphate characterized by its wide-band-gap insulating electronic profile. As a material that resides on the thermodynamic convex hull, it exhibits significant structural stability, making it a robust candidate for fundamental research into inorganic phosphate frameworks.
Its unique composition of barium, oxygen, and phosphorus suggests potential utility in specialized dielectric or optical applications where stable, non-conductive materials are required. The presence of multiple reported structures highlights its versatility and the interest it generates within the materials science community.
Key Properties
Cross-validated computational properties for Ba8O28P8, 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 Ba8O28P8, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.37 | 0.0000 | -7.705 | 3.96 |
| Amm2 (No. 38) | orthorhombic | 4.57 | 0.0367 | -7.669 | 3.94 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 2.56 |
Applications
Where Ba8O28P8 is used.
Frequently Asked Questions
Common questions about Ba8O28P8, answered from cross-validated data.
What is Ba8O28P8?
Ba8O28P8 is a thermodynamically stable, wide-band-gap insulating barium phosphate compound.
What is Ba8O28P8 used for?
What is the band gap of Ba8O28P8?
Is Ba8O28P8 a metal, semiconductor, or insulator?
Is Ba8O28P8 thermodynamically stable?
What is the crystal structure of Ba8O28P8?
What is the density of Ba8O28P8?
How many polymorphs of Ba8O28P8 are known?
What elements does Ba8O28P8 contain?
Where does the data for Ba8O28P8 come from?
How It Compares
As a distinct inorganic phosphate, Ba8O28P8 serves as an important reference point for understanding the structural diversity of barium-based compounds. While it occupies a unique space in its class, its thermodynamic stability distinguishes it as a reliable model for investigating the interplay between complex anionic frameworks and alkaline earth cations.
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).
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