BaYCl5
Barium yttrium chloride is a crystalline inorganic compound that belongs to the halide family. It is primarily investigated for its potential utility in advanced radiation detection technologies and optical materials.
BaClY
Overview
Key Properties
Cross-validated computational properties for BaYCl5, 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.
4.04–4.67 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.
0.036 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.
11
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaYCl5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 4.04 | 0.0364 | -5.322 | 3.61 |
| C2/c (No. 15) | monoclinic | 4.56 | 0.0423 | -5.316 | 2.57 |
| P21/c (No. 14) | monoclinic | 4.67 | 0.0586 | -5.300 | 3.12 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.57 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.72 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.61 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.63 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.65 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.70 |
Uses
Applications
Where BaYCl5 is used.
Scintillation detectorsRadiation sensing materialsSolid-state lighting research
Reference
Frequently Asked Questions
Common questions about BaYCl5, answered from cross-validated data.
What is BaYCl5?
Barium yttrium chloride is a crystalline inorganic compound that belongs to the halide family. It is primarily investigated for its potential utility in advanced radiation detection technologies and optical materials.
More questions
What is BaYCl5 used for?
BaYCl5 is used in scintillation detectors, radiation sensing materials, and solid-state lighting research.
What is the band gap of BaYCl5?
BaYCl5 has a DFT-computed band gap of 4.04–4.67 eV across 11 reported structures.
Is BaYCl5 a metal, semiconductor, or insulator?
With a wide band gap up to 4.67 eV it is an insulator / wide-band-gap material.
Is BaYCl5 thermodynamically stable?
BaYCl5 has a lowest energy above hull of 0.036 eV/atom (metastable).
What is the crystal structure of BaYCl5?
The lowest-energy reported polymorph of BaYCl5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of BaYCl5?
The computed density of the ground-state structure of BaYCl5 is 3.61 g/cm³.
How many polymorphs of BaYCl5 are known?
11 structures of BaYCl5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does BaYCl5 contain?
BaYCl5 contains Ba, Cl, and Y (3 elements).
Where does the data for BaYCl5 come from?
BaYCl5 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.
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