Mg2VBiO6
Mg2VBiO6 is a complex, wide-gap insulating oxide that is predicted to be stable enough for successful laboratory synthesis.
About Mg2VBiO6
Mg2VBiO6 is a complex quaternary oxide composed of magnesium, vanadium, bismuth, and oxygen. As a wide-gap insulator, it exhibits electronic properties characteristic of stable dielectric materials, positioning it as an interesting subject for materials discovery efforts.
Its status as a near-hull phase suggests that it is likely synthesizable under standard laboratory conditions. The existence of multiple reported structural configurations indicates a rich potential for polymorphism, which is vital for understanding its structural stability and future functional utility.
Key Properties
Cross-validated computational properties for Mg2VBiO6, 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 Mg2VBiO6. 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 Mg2VBiO6, 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 | 3.07 | 0.0019 | -2.496 | — |
| — | — | 3.43 | 0.0038 | -2.440 | — |
| Pnma (No. 62) | orthorhombic | 3.29 | 0.0056 | -7.118 | 4.86 |
| — | — | 3.36 | 0.0059 | -2.438 | — |
| Cmcm (No. 63) | orthorhombic | 3.19 | 0.0078 | -7.116 | 4.81 |
| Cmcm (No. 63) | orthorhombic | 3.12 | 0.0141 | -2.484 | — |
| Cmcm (No. 63) | orthorhombic | 3.12 | 0.0141 | -2.484 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.10 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.16 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.94 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.81 |
Applications
Where Mg2VBiO6 is used.
Frequently Asked Questions
Common questions about Mg2VBiO6, answered from cross-validated data.
What is Mg2VBiO6?
Mg2VBiO6 is a complex, wide-gap insulating oxide that is predicted to be stable enough for successful laboratory synthesis.
What is Mg2VBiO6 used for?
What is the band gap of Mg2VBiO6?
Is Mg2VBiO6 a metal, semiconductor, or insulator?
Is Mg2VBiO6 thermodynamically stable?
What is the crystal structure of Mg2VBiO6?
What is the density of Mg2VBiO6?
How many polymorphs of Mg2VBiO6 are known?
What elements does Mg2VBiO6 contain?
Where does the data for Mg2VBiO6 come from?
How It Compares
As a unique quaternary oxide, Mg2VBiO6 represents a specialized composition within the broader landscape of complex metal oxides. While it does not currently have direct structural siblings in this context, its thermodynamic proximity to the stability hull makes it a significant reference point for researchers exploring new insulating oxide frameworks.
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)
- 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)
- 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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