Mg3TeO6
Mg3TeO6 is a thermodynamically stable, semiconducting magnesium tellurate used in materials research.
About Mg3TeO6
Mg3TeO6 is a thermodynamically stable ternary oxide that sits firmly on the convex hull, indicating robust structural integrity. As a semiconducting material, it represents a specialized class of tellurates that are of significant interest for fundamental solid-state research and potential electronic applications.
Given its status as a well-documented compound with multiple reported structural configurations, Mg3TeO6 serves as a stable platform for investigating the interplay between magnesium and tellurium in an oxygen-coordinated lattice. Its electronic character makes it a candidate for further exploration in functional materials where stable, semiconducting behavior is required.
Key Properties
Cross-validated computational properties for Mg3TeO6, 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 Mg3TeO6. 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 Mg3TeO6, 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. |
|---|---|---|---|---|---|
| — | — | 3.29 | 0.0000 | -2.397 | — |
| R-3 (No. 148) | trigonal | 3.11 | 0.0000 | -2.332 | — |
| R-3 (No. 148) | trigonal | 2.91 | 0.0000 | -6.312 | 4.48 |
| — | — | 3.20 | 0.0174 | -2.380 | — |
| — | — | 2.63 | 0.0232 | -2.374 | — |
| — | — | 1.76 | 0.5009 | -1.896 | — |
| R-3 (No. 148) | trigonal | — | — | — | 4.30 |
| R-3 (No. 148) | trigonal | — | — | — | 4.44 |
| R-3 (No. 148) | trigonal | — | — | — | 4.61 |
Applications
Where Mg3TeO6 is used.
Frequently Asked Questions
Common questions about Mg3TeO6, answered from cross-validated data.
What is Mg3TeO6?
Mg3TeO6 is a thermodynamically stable, semiconducting magnesium tellurate used in materials research.
What is Mg3TeO6 used for?
What is the band gap of Mg3TeO6?
Is Mg3TeO6 a metal, semiconductor, or insulator?
Is Mg3TeO6 thermodynamically stable?
What is the crystal structure of Mg3TeO6?
How many polymorphs of Mg3TeO6 are known?
What elements does Mg3TeO6 contain?
Where does the data for Mg3TeO6 come from?
How It Compares
As a stable member of the tellurate family, Mg3TeO6 occupies a distinct niche in solid-state chemistry. While it shares the general characteristics of metal tellurates, its specific stoichiometry and structural stability differentiate it from more common oxide insulators, positioning it as a unique subject for studying semiconducting behavior in complex ternary systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Mg3TeO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →