Mg2Cr3O8
This compound is a complex oxide containing magnesium and chromium. It is primarily studied in the context of solid-state chemistry and materials research for its structural properties.
Overview
Key Properties
Cross-validated computational properties for Mg2Cr3O8, 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.
0.03–0.98 eV
Range across DFT structures
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.
0.059 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mg2Cr3O8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.98 | 0.0589 | -7.889 | 3.91 |
| C2/m (No. 12) | monoclinic | 0.03 | 0.1090 | -7.839 | 3.96 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.96 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.26 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.37 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.06 |
Uses
Applications
Where Mg2Cr3O8 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Mg2Cr3O8, answered from cross-validated data.
What is Mg2Cr3O8?
This compound is a complex oxide containing magnesium and chromium. It is primarily studied in the context of solid-state chemistry and materials research for its structural properties.
More questions
What is Mg2Cr3O8 used for?
Mg2Cr3O8 is used in materials science research and solid-state chemistry studies.
What is the band gap of Mg2Cr3O8?
Mg2Cr3O8 has a DFT-computed band gap of 0.03–0.98 eV across 9 reported structures.
Is Mg2Cr3O8 a metal, semiconductor, or insulator?
With a band gap up to 0.98 eV it is a semiconductor.
Is Mg2Cr3O8 thermodynamically stable?
Mg2Cr3O8 has a lowest energy above hull of 0.059 eV/atom (metastable).
What is the crystal structure of Mg2Cr3O8?
The lowest-energy reported polymorph of Mg2Cr3O8 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Mg2Cr3O8?
The computed density of the ground-state structure of Mg2Cr3O8 is 3.91 g/cm³.
How many polymorphs of Mg2Cr3O8 are known?
9 structures of Mg2Cr3O8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Mg2Cr3O8 contain?
Mg2Cr3O8 contains Cr, Mg, and O (3 elements).
Where does the data for Mg2Cr3O8 come from?
Mg2Cr3O8 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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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