MgV2O6
MgV2O6 is a thermodynamically stable semiconducting oxide composed of magnesium, vanadium, and oxygen.
About MgV2O6
MgV2O6 is a thermodynamically stable compound that sits directly on the convex hull, indicating high structural integrity under standard conditions. As a semiconducting oxide containing magnesium and vanadium, it represents a stable phase within the metal-vanadate system.
Its electronic character makes it an interesting candidate for materials science investigations, particularly where semiconducting behavior is required. With numerous reported structures across databases, it is a well-characterized material that serves as a foundation for exploring complex oxide frameworks.
Key Properties
Cross-validated computational properties for MgV2O6, 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 MgV2O6. 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 MgV2O6, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.78 | 0.0000 | -8.025 | 3.15 |
| C2/m (No. 12) | monoclinic | 2.45 | 0.0000 | -2.633 | — |
| — | — | 2.55 | 0.0064 | -2.480 | — |
| C2/m (No. 12) | monoclinic | 2.60 | 0.0078 | -8.017 | 3.68 |
| — | — | 2.49 | 0.0085 | -2.478 | — |
| — | — | 2.57 | 0.0129 | -2.474 | — |
| Pbcn (No. 60) | orthorhombic | 2.38 | 0.0133 | -8.012 | 4.06 |
| — | — | 2.58 | 0.0134 | -2.473 | — |
| Amm2 (No. 38) | orthorhombic | 2.29 | 0.0232 | -8.002 | 2.62 |
| — | — | 0.80 | 0.0814 | -2.405 | — |
| P21 (No. 4) | monoclinic | 1.72 | 0.0980 | -7.927 | 3.64 |
| Pc (No. 7) | monoclinic | 1.66 | 0.1002 | -2.533 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting MgV2O6.
Applications
Where MgV2O6 is used.
Frequently Asked Questions
Common questions about MgV2O6, answered from cross-validated data.
What is MgV2O6?
MgV2O6 is a thermodynamically stable semiconducting oxide composed of magnesium, vanadium, and oxygen.
What is MgV2O6 used for?
What is the band gap of MgV2O6?
Is MgV2O6 a metal, semiconductor, or insulator?
Is MgV2O6 thermodynamically stable?
What is the crystal structure of MgV2O6?
What is the density of MgV2O6?
How many polymorphs of MgV2O6 are known?
How is MgV2O6 synthesized?
What elements does MgV2O6 contain?
Where does the data for MgV2O6 come from?
How It Compares
As a stable member of the vanadate family, MgV2O6 serves as a benchmark for structural stability in its class. It demonstrates the robust nature of magnesium-based vanadates, providing a reliable reference point for researchers studying the diverse electronic and physical behaviors of related ternary oxide systems.
Data sources & attribution
- 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)
- 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)
Analyze MgV2O6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →