Y2SeO2
Yttrium oxyselenide is a crystalline inorganic compound belonging to the rare-earth chalcogenide family. It is primarily studied for its potential utility in advanced electronic and optical materials research.
OSeY
Overview
Key Properties
Cross-validated computational properties for Y2SeO2, 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.
1.79–2.16 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.
10
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Y2SeO2, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 2.16 | 0.0000 | -8.724 | 5.55 |
| I4/mmm (No. 139) | tetragonal | 1.79 | 0.0541 | -8.670 | 5.30 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 2.96 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.75 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.80 |
| P1 (No. 1) | Triclinic | — | — | — | 2.49 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.80 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.50 |
Uses
Applications
Where Y2SeO2 is used.
Semiconductor researchOptical materials developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Y2SeO2, answered from cross-validated data.
What is Y2SeO2?
Yttrium oxyselenide is a crystalline inorganic compound belonging to the rare-earth chalcogenide family. It is primarily studied for its potential utility in advanced electronic and optical materials research.
More questions
What is Y2SeO2 used for?
Y2SeO2 is used in semiconductor research, optical materials development, and solid-state chemistry studies.
What is the band gap of Y2SeO2?
Y2SeO2 has a DFT-computed band gap of 1.79–2.16 eV across 10 reported structures.
Is Y2SeO2 a metal, semiconductor, or insulator?
With a band gap up to 2.16 eV it is a semiconductor.
Is Y2SeO2 thermodynamically stable?
Yes — Y2SeO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Y2SeO2?
The lowest-energy reported polymorph of Y2SeO2 is trigonal symmetry, space group P-3m1 (No. 164).
What is the density of Y2SeO2?
The computed density of the ground-state structure of Y2SeO2 is 5.55 g/cm³.
How many polymorphs of Y2SeO2 are known?
10 structures of Y2SeO2 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Y2SeO2 contain?
Y2SeO2 contains O, Se, and Y (3 elements).
Where does the data for Y2SeO2 come from?
Y2SeO2 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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