MnCrO4
MnCrO4 is a semiconducting oxide material primarily studied for its potential as a catalyst in oxygen-evolution reactions.
About MnCrO4
MnCrO4 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its electronic structure and composition make it a subject of interest for researchers seeking to improve the efficiency of electrochemical water splitting processes.
As a metastable phase, this compound offers unique structural configurations that differentiate it from more conventional, highly stable oxide catalysts. Its ongoing study across multiple databases highlights its potential utility in developing advanced materials for sustainable energy technologies.
Key Properties
Cross-validated computational properties for MnCrO4, 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 MnCrO4. 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 MnCrO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0615 | -1.871 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0672 | -8.302 | 3.51 |
| C2/m (No. 12) | monoclinic | 1.35 | 0.0793 | -8.290 | 3.47 |
| P21/c (No. 14) | monoclinic | 1.33 | 0.0996 | -8.270 | 3.68 |
| P21/c (No. 14) | monoclinic | 0.12 | 0.1058 | -1.852 | — |
| Pnma (No. 62) | orthorhombic | 1.19 | 0.1121 | -8.258 | 3.27 |
| Pnma (No. 62) | orthorhombic | 0.02 | 0.1408 | -1.817 | — |
| — | — | 0.00 | 0.2691 | -1.663 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.68 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.81 |
| P21/c (No. 14) | monoclinic | — | — | — | 4.02 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.68 |
Applications
Where MnCrO4 is used.
Frequently Asked Questions
Common questions about MnCrO4, answered from cross-validated data.
What is MnCrO4?
MnCrO4 is a semiconducting oxide material primarily studied for its potential as a catalyst in oxygen-evolution reactions.
What is MnCrO4 used for?
What is the band gap of MnCrO4?
Is MnCrO4 a metal, semiconductor, or insulator?
Is MnCrO4 thermodynamically stable?
What is the crystal structure of MnCrO4?
What is the density of MnCrO4?
How many polymorphs of MnCrO4 are known?
What elements does MnCrO4 contain?
Where does the data for MnCrO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, MnCrO4 occupies a specialized niche compared to well-established battery materials like LiCoO2 or LiMn2O4. While those lithium-based oxides are optimized for ion intercalation and long-term stability, MnCrO4 is primarily evaluated for its catalytic surface activity, positioning it alongside complex perovskites like LaMnO3 and LaNiO3 in the search for high-performance electrocatalysts.
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.
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