YVO3
Yttrium orthovanadate · Yttrium vanadium oxide
YVO3 is a stable, semiconducting inorganic compound composed of yttrium, vanadium, and oxygen.
About Yttrium orthovanadate
Yttrium orthovanadate is a semiconducting oxide that maintains high thermodynamic stability. Its position on the convex hull makes it a reliable subject for structural analysis and material synthesis, supported by extensive data across multiple databases.
This compound is valued for its electronic properties, which are characteristic of transition metal oxides containing vanadium. Its structural versatility allows it to serve as a foundational material for investigating complex physical phenomena in inorganic chemistry.
Key Properties
Cross-validated computational properties for Yttrium orthovanadate, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of YVO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for YVO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -3.195 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -3.195 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -9.353 | 5.56 |
| — | — | 1.47 | 0.0033 | -3.247 | — |
| — | — | 1.46 | 0.0128 | -3.237 | — |
| P63cm (No. 185) | hexagonal | 1.10 | 0.0807 | -9.272 | 4.74 |
| P63cm (No. 185) | hexagonal | 0.00 | 0.0874 | -3.107 | — |
| — | — | 0.96 | 0.0885 | -3.162 | — |
| — | — | 1.82 | 0.1136 | -3.137 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1540 | -9.199 | 4.70 |
| — | — | 0.00 | 0.1844 | -3.066 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2776 | -2.917 | — |
Applications
Where Yttrium orthovanadate is used.
Frequently Asked Questions
Common questions about Yttrium orthovanadate, answered from cross-validated data.
What is YVO3?
YVO3 is a stable, semiconducting inorganic compound composed of yttrium, vanadium, and oxygen.
What is YVO3 used for?
What is the band gap of YVO3?
Is YVO3 a metal, semiconductor, or insulator?
Is YVO3 thermodynamically stable?
What is the crystal structure of YVO3?
How many polymorphs of YVO3 are known?
What elements does YVO3 contain?
Where does the data for YVO3 come from?
How It Compares
As a thermodynamically stable oxide, this compound serves as a benchmark for studying vanadium-based materials, offering a well-defined structural profile that facilitates comparisons with other complex yttrium-based transition metal oxides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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