Mn3TeO6
Mn3TeO6 is a thermodynamically stable semiconducting oxide used in the study and development of oxygen-evolution catalysts.
About Mn3TeO6
Mn3TeO6 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, making it a subject of interest for researchers investigating efficient catalytic materials. Its electronic character allows for charge transport mechanisms essential for electrochemical applications. The material is well-documented, with multiple reported structures across various databases, highlighting its importance in contemporary materials science research. It serves as a candidate for developing advanced catalysts that require stable, semiconducting oxide frameworks to facilitate complex redox reactions.
Key Properties
Cross-validated computational properties for Mn3TeO6, 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 Mn3TeO6. 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 Mn3TeO6, 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. |
|---|---|---|---|---|---|
| — | — | 1.03 | 0.0000 | -1.884 | — |
| R-3 (No. 148) | trigonal | 0.80 | 0.0000 | -7.952 | 5.33 |
| R3 (No. 146) | trigonal | 0.54 | 0.0269 | -7.925 | 5.31 |
| P21/c (No. 14) | monoclinic | 0.58 | 0.0376 | -7.914 | 5.48 |
| — | — | 0.45 | 0.2384 | -1.646 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.2859 | -1.339 | — |
| R-3 (No. 148) | trigonal | — | — | — | 5.32 |
| R3 (No. 146) | trigonal | — | — | — | 5.74 |
| R3 (No. 146) | trigonal | — | — | — | 5.53 |
| R3 (No. 146) | trigonal | — | — | — | 5.31 |
| R-3 (No. 148) | trigonal | — | — | — | 5.10 |
| R-3 (No. 148) | trigonal | — | — | — | 5.53 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Mn3TeO6.
Applications
Where Mn3TeO6 is used.
Frequently Asked Questions
Common questions about Mn3TeO6, answered from cross-validated data.
What is Mn3TeO6?
Mn3TeO6 is a thermodynamically stable semiconducting oxide used in the study and development of oxygen-evolution catalysts.
What is Mn3TeO6 used for?
What is the band gap of Mn3TeO6?
Is Mn3TeO6 a metal, semiconductor, or insulator?
Is Mn3TeO6 thermodynamically stable?
What is the crystal structure of Mn3TeO6?
What is the density of Mn3TeO6?
How many polymorphs of Mn3TeO6 are known?
How is Mn3TeO6 synthesized?
What elements does Mn3TeO6 contain?
Where does the data for Mn3TeO6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, Mn3TeO6 distinguishes itself through its specific stoichiometry and stable semiconducting nature, contrasting with the more metallic behavior often observed in transition metal oxides like LaNiO3 or the layered structures of LiCoO2 and LiNiO2. While many members of this class, such as LaMnO3 or BiFeO3, are widely studied for their magnetic and multiferroic properties, Mn3TeO6 occupies a unique niche as a stable, tellurium-containing oxide that offers a different structural landscape for catalytic surface engineering.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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.
Analyze Mn3TeO6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →