ScVO4
ScVO4 is a thermodynamically stable semiconducting oxide known for its structural diversity.
About ScVO4
ScVO4 is a stable ternary oxide compound that exists on the convex hull, indicating significant thermodynamic robustness. As a semiconducting material, it offers unique electronic properties that make it a subject of interest for researchers investigating functional inorganic oxides.
With multiple reported structures across various databases, this compound demonstrates structural versatility. Its stability and semiconducting nature position it as a candidate for specialized applications where reliable electronic behavior is required.
Key Properties
Cross-validated computational properties for ScVO4, 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 ScVO4. 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 ScVO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.25 | 0.0000 | -2.975 | — |
| I41/amd (No. 141) | tetragonal | 2.69 | 0.0000 | -8.910 | 3.74 |
| I41/amd (No. 141) | tetragonal | 2.47 | 0.0000 | -3.078 | — |
| — | — | 2.96 | 0.0075 | -2.967 | — |
| I41/a (No. 88) | tetragonal | 2.57 | 0.0327 | -8.877 | 4.09 |
| — | — | 0.00 | 0.0423 | -2.932 | — |
| I41/a (No. 88) | tetragonal | — | — | — | 4.39 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.72 |
| I41/a (No. 88) | tetragonal | — | — | — | 4.19 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.65 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.89 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.75 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ScVO4.
Applications
Where ScVO4 is used.
Frequently Asked Questions
Common questions about ScVO4, answered from cross-validated data.
What is ScVO4?
ScVO4 is a thermodynamically stable semiconducting oxide known for its structural diversity.
What is ScVO4 used for?
What is the band gap of ScVO4?
Is ScVO4 a metal, semiconductor, or insulator?
Is ScVO4 thermodynamically stable?
What is the crystal structure of ScVO4?
What is the density of ScVO4?
How many polymorphs of ScVO4 are known?
How is ScVO4 synthesized?
What elements does ScVO4 contain?
Where does the data for ScVO4 come from?
How It Compares
As a distinct inorganic oxide, ScVO4 represents a stable point in chemical space. Without direct structural siblings in this context, it stands as a primary example of how vanadium-based systems can achieve thermodynamic stability while maintaining semiconducting characteristics.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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