Mg4Ta2O9
Mg4Ta2O9 is a stable, wide-band-gap insulating oxide used in advanced materials research.
About Mg4Ta2O9
Mg4Ta2O9 is a complex ternary oxide that exists as a thermodynamically stable phase, sitting securely on the convex hull. Its electronic character is defined by a wide band gap, classifying it as a robust insulator suitable for applications requiring high dielectric stability.
Due to its structural integrity and insulating nature, this compound is of significant interest in materials science research. It serves as a foundational material for investigating complex oxide systems, particularly where high-temperature stability and electrical resistance are critical performance factors.
Key Properties
Cross-validated computational properties for Mg4Ta2O9, 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 Mg4Ta2O9. 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 Mg4Ta2O9, 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. |
|---|---|---|---|---|---|
| — | — | 4.33 | 0.0000 | -3.100 | — |
| P-3c1 (No. 165) | trigonal | 4.26 | 0.0000 | -3.090 | — |
| P-3c1 (No. 165) | trigonal | 4.21 | 0.0000 | -8.226 | 6.20 |
| P-3c1 (No. 165) | trigonal | — | — | — | 6.17 |
| P-3c1 (No. 165) | trigonal | — | — | — | 6.35 |
| P-3c1 (No. 165) | trigonal | — | — | — | 6.13 |
| P-3c1 (No. 165) | trigonal | — | — | — | 6.00 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mg4Ta2O9.
Applications
Where Mg4Ta2O9 is used.
Frequently Asked Questions
Common questions about Mg4Ta2O9, answered from cross-validated data.
What is Mg4Ta2O9?
Mg4Ta2O9 is a stable, wide-band-gap insulating oxide used in advanced materials research.
What is Mg4Ta2O9 used for?
What is the band gap of Mg4Ta2O9?
Is Mg4Ta2O9 a metal, semiconductor, or insulator?
Is Mg4Ta2O9 thermodynamically stable?
What is the crystal structure of Mg4Ta2O9?
How many polymorphs of Mg4Ta2O9 are known?
How is Mg4Ta2O9 synthesized?
What elements does Mg4Ta2O9 contain?
Where does the data for Mg4Ta2O9 come from?
How It Compares
As a stable ternary oxide, Mg4Ta2O9 represents a reliable structural archetype within its chemical family. It serves as a benchmark for insulating performance and structural predictability, providing a clear reference point for researchers developing new dielectric materials in the magnesium-tantalum-oxygen system.
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)
- 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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