BaYF5
This inorganic compound is a fluoride material often investigated for its optical properties. It serves as a host matrix for rare-earth ions in the development of advanced luminescent materials.
BaFY
Overview
Key Properties
Cross-validated computational properties for BaYF5, 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.
6.42–7.27 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.
37
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaYF5, 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 | 7.27 | 0.0000 | -6.907 | 5.07 |
| P21 (No. 4) | monoclinic | 6.86 | 0.0320 | -6.875 | 4.47 |
| P21/c (No. 14) | monoclinic | 6.86 | 0.0320 | -6.875 | 4.45 |
| P-1 (No. 2) | triclinic | 6.97 | 0.0364 | -6.870 | 4.90 |
| P4/mmm (No. 123) | tetragonal | 6.45 | 0.0398 | -6.867 | 5.17 |
| Pmma (No. 51) | orthorhombic | 6.42 | 0.0399 | -6.867 | 5.15 |
| P212121 (No. 19) | orthorhombic | 6.91 | 0.0584 | -6.848 | 4.48 |
| P21 (No. 4) | monoclinic | 6.84 | 0.0599 | -6.847 | 4.41 |
| P21 (No. 4) | monoclinic | 6.76 | 0.0616 | -6.845 | 4.64 |
| C2/c (No. 15) | monoclinic | 6.57 | 0.0628 | -6.844 | 3.47 |
| P-1 (No. 2) | triclinic | 6.53 | 0.0730 | -6.834 | 4.59 |
| P21/c (No. 14) | monoclinic | 6.81 | 0.0972 | -6.809 | 4.29 |
Uses
Applications
Where BaYF5 is used.
Upconversion phosphorsOptical imagingSolid-state lasersLuminescent sensors
Reference
Frequently Asked Questions
Common questions about BaYF5, answered from cross-validated data.
What is BaYF5?
This inorganic compound is a fluoride material often investigated for its optical properties. It serves as a host matrix for rare-earth ions in the development of advanced luminescent materials.
More questions
What is BaYF5 used for?
BaYF5 is used in upconversion phosphors, optical imaging, solid-state lasers, and luminescent sensors.
What is the band gap of BaYF5?
BaYF5 has a DFT-computed band gap of 6.42–7.27 eV across 37 reported structures.
Is BaYF5 a metal, semiconductor, or insulator?
With a wide band gap up to 7.27 eV it is an insulator / wide-band-gap material.
Is BaYF5 thermodynamically stable?
Yes — BaYF5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaYF5?
The lowest-energy reported polymorph of BaYF5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of BaYF5?
The computed density of the ground-state structure of BaYF5 is 5.07 g/cm³.
How many polymorphs of BaYF5 are known?
37 structures of BaYF5 are reported across 3 databases, spanning 7 distinct space groups.
What elements does BaYF5 contain?
BaYF5 contains Ba, F, and Y (3 elements).
Where does the data for BaYF5 come from?
BaYF5 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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