MgCr2O6
MgCr2O6 is a semiconducting spinel oxide that exists in a metastable state, making it a specialized subject for catalytic research.
About MgCr2O6
MgCr2O6 is a semiconducting oxide that belongs to the spinel class of materials. Its electronic structure and composition make it a subject of interest for researchers investigating catalytic pathways in complex oxide systems.
Despite its classification, this compound is thermodynamically metastable, sitting above the hull. While it has been identified across multiple structural databases, its relative instability compared to more robust spinels influences its potential utility in high-performance catalytic applications.
Key Properties
Cross-validated computational properties for MgCr2O6, 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.
Reported Structures
Lowest-energy structures reported for MgCr2O6, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.31 | 0.1979 | -7.567 | 2.36 |
| P1 (No. 1) | triclinic | 1.06 | 0.2086 | -7.556 | 2.44 |
| Pm (No. 6) | monoclinic | 0.79 | 0.2342 | -7.530 | 2.43 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.2674 | -7.497 | 3.93 |
| P1 (No. 1) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 2.57 |
| P1 (No. 1) | Triclinic | — | — | — | 2.43 |
| P1 (No. 1) | Triclinic | — | — | — | 2.36 |
Applications
Where MgCr2O6 is used.
Frequently Asked Questions
Common questions about MgCr2O6, answered from cross-validated data.
What is MgCr2O6?
MgCr2O6 is a semiconducting spinel oxide that exists in a metastable state, making it a specialized subject for catalytic research.
What is MgCr2O6 used for?
What is the band gap of MgCr2O6?
Is MgCr2O6 a metal, semiconductor, or insulator?
Is MgCr2O6 thermodynamically stable?
What is the crystal structure of MgCr2O6?
What is the density of MgCr2O6?
How many polymorphs of MgCr2O6 are known?
What elements does MgCr2O6 contain?
Where does the data for MgCr2O6 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse landscape of spinel and transition metal oxide catalysts, MgCr2O6 occupies a more precarious position than highly stable, naturally occurring spinels like MgAl2O4. Unlike the more robust and widely utilized binary oxides such as ZnO or NiO, this compound requires specific synthesis conditions to be realized, reflecting its higher energy state relative to the most stable members of its material class.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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