MgVO3
MgVO3 is a stable semiconducting ternary oxide composed of magnesium, vanadium, and oxygen.
About MgVO3
MgVO3 is a thermodynamically stable oxide compound that sits firmly on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers a unique electronic profile that distinguishes it from more common metallic or insulating oxides.
Its presence across multiple structural databases highlights its importance as a subject of ongoing materials research. By balancing magnesium, vanadium, and oxygen, this compound serves as a valuable model for understanding complex oxide behavior and electronic transport in ternary systems.
Key Properties
Cross-validated computational properties for MgVO3, 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 MgVO3. 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 MgVO3, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.69 | 0.0000 | -7.881 | 2.94 |
| — | — | — | 0.0000 | -2.737 | — |
| Cmcm (No. 63) | orthorhombic | 0.97 | 0.0262 | -2.739 | — |
| Cmcm (No. 63) | orthorhombic | 1.02 | 0.0384 | -2.727 | — |
| — | — | 1.58 | 0.0788 | -2.658 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0856 | -2.680 | — |
| Pnma (No. 62) | orthorhombic | 0.70 | 0.0928 | -7.788 | 4.11 |
| — | — | 0.00 | 0.1716 | -2.566 | — |
| Cmc21 (No. 36) | orthorhombic | 0.00 | 0.1847 | -7.696 | 2.81 |
| — | — | 1.53 | 0.2036 | -2.534 | — |
| — | — | — | 0.2604 | -2.477 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.2622 | -7.618 | 2.83 |
Applications
Where MgVO3 is used.
Frequently Asked Questions
Common questions about MgVO3, answered from cross-validated data.
What is MgVO3?
MgVO3 is a stable semiconducting ternary oxide composed of magnesium, vanadium, and oxygen.
What is MgVO3 used for?
What is the band gap of MgVO3?
Is MgVO3 a metal, semiconductor, or insulator?
Is MgVO3 thermodynamically stable?
What is the crystal structure of MgVO3?
What is the density of MgVO3?
How many polymorphs of MgVO3 are known?
What elements does MgVO3 contain?
Where does the data for MgVO3 come from?
How It Compares
As a thermodynamically stable semiconductor, MgVO3 functions as a foundational example of ternary vanadium-based oxides. It provides a baseline for investigating how magnesium incorporation influences the electronic and structural characteristics of vanadium-based frameworks within the broader landscape of functional inorganic materials.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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