BaYBr5
This compound is a complex halide material composed of barium, yttrium, and bromine. It is primarily studied for its potential utility in radiation detection technologies due to its crystalline structure and optical properties.
BaBrY
Overview
Key Properties
Cross-validated computational properties for BaYBr5, 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.
3.17–3.87 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.
0.056 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaYBr5, 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 | 3.84 | 0.0563 | -4.740 | 4.05 |
| C2/c (No. 15) | monoclinic | 3.71 | 0.0569 | -4.740 | 3.42 |
| P21/c (No. 14) | monoclinic | 3.87 | 0.0618 | -4.735 | 3.84 |
| C2/c (No. 15) | monoclinic | 3.17 | 0.0624 | -4.734 | 4.73 |
| P21/c (No. 14) | monoclinic | 3.84 | 0.0852 | -4.711 | 3.66 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.42 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.52 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.51 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.73 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.87 |
Uses
Applications
Where BaYBr5 is used.
Radiation detectionScintillation materialsSolid-state research
Reference
Frequently Asked Questions
Common questions about BaYBr5, answered from cross-validated data.
What is BaYBr5?
This compound is a complex halide material composed of barium, yttrium, and bromine. It is primarily studied for its potential utility in radiation detection technologies due to its crystalline structure and optical properties.
More questions
What is BaYBr5 used for?
BaYBr5 is used in radiation detection, scintillation materials, and solid-state research.
What is the band gap of BaYBr5?
BaYBr5 has a DFT-computed band gap of 3.17–3.87 eV across 16 reported structures.
Is BaYBr5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.87 eV it is an insulator / wide-band-gap material.
Is BaYBr5 thermodynamically stable?
BaYBr5 has a lowest energy above hull of 0.056 eV/atom (metastable).
What is the crystal structure of BaYBr5?
The lowest-energy reported polymorph of BaYBr5 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of BaYBr5?
The computed density of the ground-state structure of BaYBr5 is 4.05 g/cm³.
How many polymorphs of BaYBr5 are known?
16 structures of BaYBr5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does BaYBr5 contain?
BaYBr5 contains Ba, Br, and Y (3 elements).
Where does the data for BaYBr5 come from?
BaYBr5 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
Analyze BaYBr5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →