VCrO3
VCrO3 is a semiconducting transition metal oxide that shows potential as a functional catalyst due to its favorable thermodynamic stability.
About VCrO3
VCrO3 is a semiconducting oxide that belongs to the broader family of spinel-related catalytic materials. Its electronic properties and structural configuration suggest it is a viable candidate for specialized chemical processes where precise charge transport is required. Being near-hull in stability, this compound is considered a promising target for experimental synthesis and further characterization in laboratory settings. The material is supported by a significant body of structural data, reflecting its potential importance in materials science research. It serves as a functional building block for developing catalysts designed to optimize reaction pathways in complex chemical environments.
Key Properties
Cross-validated computational properties for VCrO3, 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 VCrO3. 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 VCrO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.57 | 0.0000 | -2.562 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.297 | — |
| R3c (No. 161) | trigonal | 1.61 | 0.0075 | -9.159 | 5.03 |
| P1 (No. 1) | triclinic | 0.00 | 0.0090 | -2.288 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0094 | -9.157 | 5.04 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0097 | -9.157 | 5.04 |
| P1 (No. 1) | triclinic | 0.43 | 0.0108 | -9.156 | 5.04 |
| P1 (No. 1) | triclinic | 0.26 | 0.0111 | -9.156 | 5.04 |
| P1 (No. 1) | triclinic | 1.25 | 0.0112 | -9.156 | 5.04 |
| P1 (No. 1) | triclinic | 1.26 | 0.0112 | -9.156 | 5.04 |
| C2 (No. 5) | monoclinic | 0.37 | 0.0115 | -9.155 | 5.04 |
| P1 (No. 1) | triclinic | 0.28 | 0.0123 | -9.154 | 5.04 |
Applications
Where VCrO3 is used.
Frequently Asked Questions
Common questions about VCrO3, answered from cross-validated data.
What is VCrO3?
VCrO3 is a semiconducting transition metal oxide that shows potential as a functional catalyst due to its favorable thermodynamic stability.
What is VCrO3 used for?
What is the band gap of VCrO3?
Is VCrO3 a metal, semiconductor, or insulator?
Is VCrO3 thermodynamically stable?
How many polymorphs of VCrO3 are known?
What elements does VCrO3 contain?
Where does the data for VCrO3 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and related transition metal oxides, VCrO3 occupies a unique position compared to more conventional members like ZnO or NiO. While oxides such as MgAl2O4 are well-known for their structural stability and insulating nature, VCrO3 offers a distinct semiconducting profile that differentiates it from the simpler binary oxides in the class. Its potential for synthesis places it in a competitive category alongside complex perovskite-like structures such as LaMnO3, highlighting its role as a versatile material for catalytic design.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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)
- 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)
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