Mg3Nb6O11
Mg3Nb6O11 is a stable, semiconducting ternary oxide of magnesium and niobium used in materials science research.
About Mg3Nb6O11
Mg3Nb6O11 is a complex oxide composed of magnesium, niobium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character is defined as semiconducting, making it an interesting candidate for electronic and optoelectronic investigations. The material is well-documented across multiple databases, reflecting significant interest in its structural diversity and potential utility. It serves as a valuable subject for researchers exploring the interplay between transition metal oxides and alkaline earth elements in solid-state chemistry.
Key Properties
Cross-validated computational properties for Mg3Nb6O11, aggregated across 6 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 Mg3Nb6O11. 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 Mg3Nb6O11, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.31 | 0.0000 | -2.605 | — |
| — | — | 0.30 | 0.0000 | -2.627 | — |
| P-3m1 (No. 164) | trigonal | 0.24 | 0.0000 | -8.758 | 5.56 |
| P-3m1 (No. 164) | trigonal | 0.49 | — | -7.985 | 5.50 |
| P-3m1 (No. 164) | trigonal | 0.49 | — | -7.985 | 5.51 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.67 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.47 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.54 |
| P-3m1 (No. 164) | trigonal | — | — | — | 5.67 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg3Nb6O11.
Applications
Where Mg3Nb6O11 is used.
Frequently Asked Questions
Common questions about Mg3Nb6O11, answered from cross-validated data.
What is Mg3Nb6O11?
Mg3Nb6O11 is a stable, semiconducting ternary oxide of magnesium and niobium used in materials science research.
What is Mg3Nb6O11 used for?
What is the band gap of Mg3Nb6O11?
Is Mg3Nb6O11 a metal, semiconductor, or insulator?
Is Mg3Nb6O11 thermodynamically stable?
What is the crystal structure of Mg3Nb6O11?
How many polymorphs of Mg3Nb6O11 are known?
How is Mg3Nb6O11 synthesized?
What elements does Mg3Nb6O11 contain?
Where does the data for Mg3Nb6O11 come from?
How It Compares
As a unique oxide phase, Mg3Nb6O11 occupies a distinct position in the landscape of magnesium-niobium-oxygen compounds. While it lacks direct structural siblings in this specific grouping, its thermodynamic stability distinguishes it as a reliable reference point for studying the phase behavior of complex ternary oxides. Its semiconducting nature further separates it from purely insulating or metallic counterparts, positioning it as a specialized material for targeted functional applications.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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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