Ba2YF7
This compound is a complex fluoride material often studied for its optical properties in the solid state. It is primarily utilized in research contexts as a host material for luminescent ions in advanced photonic applications.
BaFY
Overview
Key Properties
Cross-validated computational properties for Ba2YF7, 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.
6.24–7.17 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.
0.003 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.
8
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2YF7, 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 | 7.17 | 0.0027 | -6.658 | 4.94 |
| C2/c (No. 15) | monoclinic | 6.94 | 0.0490 | -6.612 | 5.23 |
| Pnma (No. 62) | orthorhombic | 6.24 | 0.0558 | -6.605 | 3.97 |
| P21 (No. 4) | monoclinic | 6.76 | 0.0681 | -6.593 | 4.52 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.52 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.45 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.23 |
Uses
Applications
Where Ba2YF7 is used.
Phosphor host materialsUpconversion luminescence researchOptical materials development
Reference
Frequently Asked Questions
Common questions about Ba2YF7, answered from cross-validated data.
What is Ba2YF7?
This compound is a complex fluoride material often studied for its optical properties in the solid state. It is primarily utilized in research contexts as a host material for luminescent ions in advanced photonic applications.
More questions
What is Ba2YF7 used for?
Ba2YF7 is used in phosphor host materials, upconversion luminescence research, and optical materials development.
What is the band gap of Ba2YF7?
Ba2YF7 has a DFT-computed band gap of 6.24–7.17 eV across 8 reported structures.
Is Ba2YF7 a metal, semiconductor, or insulator?
With a wide band gap up to 7.17 eV it is an insulator / wide-band-gap material.
Is Ba2YF7 thermodynamically stable?
Ba2YF7 has a lowest energy above hull of 0.003 eV/atom (near hull (likely stable)).
What is the crystal structure of Ba2YF7?
The lowest-energy reported polymorph of Ba2YF7 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ba2YF7?
The computed density of the ground-state structure of Ba2YF7 is 4.94 g/cm³.
How many polymorphs of Ba2YF7 are known?
8 structures of Ba2YF7 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Ba2YF7 contain?
Ba2YF7 contains Ba, F, and Y (3 elements).
Where does the data for Ba2YF7 come from?
Ba2YF7 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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