B3Ba3O15P3
This compound is a complex borophosphate material containing barium. It is primarily studied in materials science for its structural properties and potential utility in optical or solid-state chemistry applications.
BBaOP
Overview
Key Properties
Cross-validated computational properties for B3Ba3O15P3, 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.
5.50 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for B3Ba3O15P3, 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. |
|---|---|---|---|---|---|
| P3221 (No. 154) | trigonal | 5.50 | 0.0000 | -7.961 | 4.04 |
| P3121 (No. 152) | trigonal | 5.50 | 0.0000 | -7.961 | 4.04 |
| — | — | — | — | — | 4.04 |
| — | — | — | — | — | 3.31 |
| P3221 (No. 154) | — | — | — | — | — |
| P3221 (No. 154) | — | — | — | — | — |
| P3121 (No. 152) | — | — | — | — | — |
Uses
Applications
Where B3Ba3O15P3 is used.
Solid-state laser materialsNon-linear optical devicesMaterials science research
Reference
Frequently Asked Questions
Common questions about B3Ba3O15P3, answered from cross-validated data.
What is B3Ba3O15P3?
This compound is a complex borophosphate material containing barium. It is primarily studied in materials science for its structural properties and potential utility in optical or solid-state chemistry applications.
More questions
What is B3Ba3O15P3 used for?
B3Ba3O15P3 is used in solid-state laser materials, non-linear optical devices, and materials science research.
What is the band gap of B3Ba3O15P3?
B3Ba3O15P3 has a DFT-computed band gap of 5.50 eV across 7 reported structures.
Is B3Ba3O15P3 a metal, semiconductor, or insulator?
With a wide band gap up to 5.50 eV it is an insulator / wide-band-gap material.
Is B3Ba3O15P3 thermodynamically stable?
Yes — B3Ba3O15P3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of B3Ba3O15P3?
The lowest-energy reported polymorph of B3Ba3O15P3 is trigonal symmetry, space group P3221 (No. 154).
What is the density of B3Ba3O15P3?
The computed density of the ground-state structure of B3Ba3O15P3 is 4.04 g/cm³.
How many polymorphs of B3Ba3O15P3 are known?
7 structures of B3Ba3O15P3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does B3Ba3O15P3 contain?
B3Ba3O15P3 contains B, Ba, O, and P (4 elements).
Where does the data for B3Ba3O15P3 come from?
B3Ba3O15P3 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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