As3B3O15Pb3
This complex inorganic compound is a lead-based borate-arsenate material. It is primarily studied for its structural properties and potential utility in specialized optical or electronic applications.
AsBOPb
Overview
Key Properties
Cross-validated computational properties for As3B3O15Pb3, 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.
3.38 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.
0.004 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for As3B3O15Pb3, 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. |
|---|---|---|---|---|---|
| P31 (No. 144) | trigonal | 3.38 | 0.0044 | -7.047 | 5.79 |
| P31 (No. 144) | — | — | — | — | — |
| — | — | — | — | — | 4.29 |
Uses
Applications
Where As3B3O15Pb3 is used.
Materials science researchSolid-state chemistry studiesOptical material development
Reference
Frequently Asked Questions
Common questions about As3B3O15Pb3, answered from cross-validated data.
What is As3B3O15Pb3?
This complex inorganic compound is a lead-based borate-arsenate material. It is primarily studied for its structural properties and potential utility in specialized optical or electronic applications.
What is As3B3O15Pb3 used for?
As3B3O15Pb3 is used in materials science research, solid-state chemistry studies, and optical material development.
What is the band gap of As3B3O15Pb3?
As3B3O15Pb3 has a DFT-computed band gap of 3.38 eV across 3 reported structures.
Is As3B3O15Pb3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.38 eV it is an insulator / wide-band-gap material.
Is As3B3O15Pb3 thermodynamically stable?
As3B3O15Pb3 has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of As3B3O15Pb3?
The lowest-energy reported polymorph of As3B3O15Pb3 is trigonal symmetry, space group P31 (No. 144).
What is the density of As3B3O15Pb3?
The computed density of the ground-state structure of As3B3O15Pb3 is 5.79 g/cm³.
How many polymorphs of As3B3O15Pb3 are known?
3 structures of As3B3O15Pb3 are reported across 3 databases, spanning 1 distinct space group.
What elements does As3B3O15Pb3 contain?
As3B3O15Pb3 contains As, B, O, and Pb (4 elements).
Where does the data for As3B3O15Pb3 come from?
As3B3O15Pb3 data is cross-referenced from materials_project, aflow, omat24.
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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