YO3
YO3 is a semiconducting yttrium oxide phase that exhibits significant structural diversity despite its metastable nature.
About YO3
YO3 is a semiconducting compound composed of yttrium and oxygen. It represents an intriguing phase within the broader landscape of yttrium oxides, characterized by a complex structural landscape with numerous reported configurations.
Due to its position relative to the thermodynamic ground state, this compound is considered metastable. Its existence across a wide variety of structural arrangements highlights the diverse ways yttrium and oxygen can coordinate, making it a subject of interest for theoretical studies in solid-state chemistry.
Key Properties
Cross-validated computational properties for YO3, aggregated across 2 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for YO3, 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. |
|---|---|---|---|---|---|
| P63/m (No. 176) | hexagonal | 0.19 | 0.4607 | -7.349 | 3.63 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.4625 | -7.347 | 4.50 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.14 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.47 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.05 |
| Imm2 (No. 44) | Orthorhombic | — | — | — | 3.38 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.96 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.04 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.06 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.08 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.96 |
Applications
Where YO3 is used.
Frequently Asked Questions
Common questions about YO3, answered from cross-validated data.
What is YO3?
YO3 is a semiconducting yttrium oxide phase that exhibits significant structural diversity despite its metastable nature.
What is YO3 used for?
What is the band gap of YO3?
Is YO3 a metal, semiconductor, or insulator?
Is YO3 thermodynamically stable?
What is the crystal structure of YO3?
What is the density of YO3?
How many polymorphs of YO3 are known?
What elements does YO3 contain?
Where does the data for YO3 come from?
How It Compares
As a unique phase within the yttrium-oxygen system, YO3 serves as a specialized point of study for understanding the limits of stoichiometry in metal oxides. Unlike more common, highly stable yttrium oxides, this compound occupies a distinct energetic position that challenges conventional structural predictions.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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