TaMnO4
TaMnO4 is a semiconducting transition metal oxide being researched for its potential as a catalyst in oxygen-evolution reactions.
About TaMnO4
TaMnO4 is a complex oxide belonging to the class of oxygen-evolution catalysts. Its semiconducting electronic nature makes it an intriguing candidate for photoelectrochemical water splitting and related catalytic processes where charge transport is critical. The material is characterized by its proximity to the thermodynamic stability hull, suggesting that it is a viable target for experimental synthesis and structural characterization. With multiple reported structures across major databases, it represents a significant, albeit specialized, entry in the study of transition metal oxides. Its role in the oxygen-evolution reaction is defined by the interplay between the tantalum and manganese centers, which influence its surface reactivity and catalytic efficiency. Researchers focus on such oxides to develop more sustainable and cost-effective alternatives to noble metal catalysts.
Key Properties
Cross-validated computational properties for TaMnO4, 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 TaMnO4. 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 TaMnO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.67 | 0.0120 | -2.664 | — |
| P-1 (No. 2) | triclinic | 0.64 | 0.0128 | -9.582 | 7.54 |
| — | — | 0.51 | 0.0167 | -2.659 | — |
| P2/c (No. 13) | monoclinic | 1.34 | 0.0211 | -9.574 | 7.58 |
| P1 (No. 1) | triclinic | 0.04 | 0.0319 | -2.480 | — |
| — | — | 0.83 | 0.1578 | -2.518 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.2213 | -2.290 | — |
| P2/c (No. 13) | monoclinic | — | — | — | 7.28 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.89 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.52 |
Applications
Where TaMnO4 is used.
Frequently Asked Questions
Common questions about TaMnO4, answered from cross-validated data.
What is TaMnO4?
TaMnO4 is a semiconducting transition metal oxide being researched for its potential as a catalyst in oxygen-evolution reactions.
What is TaMnO4 used for?
What is the band gap of TaMnO4?
Is TaMnO4 a metal, semiconductor, or insulator?
Is TaMnO4 thermodynamically stable?
What is the crystal structure of TaMnO4?
What is the density of TaMnO4?
How many polymorphs of TaMnO4 are known?
What elements does TaMnO4 contain?
Where does the data for TaMnO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broad category of oxide oxygen-evolution catalysts, TaMnO4 occupies a distinct niche compared to well-established materials like LaMnO3 or LiMn2O4. While many of its class members, such as the layered lithium-based oxides or the perovskite-structured lanthanum compounds, are extensively utilized in battery technologies or high-temperature catalysis, TaMnO4 is primarily investigated for its specific catalytic potential in electrochemical water oxidation. Unlike the highly stable and widely commercialized NiO, TaMnO4 remains a subject of fundamental materials design, offering a unique electronic environment that differentiates it from the more conventional perovskite or spinel structures found in its class.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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