Mg4FeO5
This compound is a complex oxide containing magnesium and iron. It is primarily studied in the context of geological research and materials science to understand mineral structures and phase stability under various conditions.
Overview
Key Properties
Cross-validated computational properties for Mg4FeO5, 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.
0.02–3.46 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.
0.009 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mg4FeO5, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 3.26 | 0.0093 | -6.697 | 3.93 |
| R-3m (No. 166) | trigonal | 2.82 | 0.0095 | -6.697 | 4.14 |
| R-3m (No. 166) | trigonal | 0.02 | 0.0107 | -6.696 | 3.94 |
| Immm (No. 71) | orthorhombic | 3.29 | 0.0114 | -6.695 | 3.94 |
| C2/m (No. 12) | monoclinic | 3.46 | 0.0122 | -6.694 | 4.10 |
| P2/c (No. 13) | monoclinic | 1.12 | 0.0287 | -8.733 | 4.12 |
| Fddd (No. 70) | orthorhombic | 0.54 | 0.0329 | -8.729 | 4.11 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.93 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.21 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.12 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.94 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.22 |
Uses
Applications
Where Mg4FeO5 is used.
Geological researchMaterials science studiesSolid-state chemistry research
Reference
Frequently Asked Questions
Common questions about Mg4FeO5, answered from cross-validated data.
What is Mg4FeO5?
This compound is a complex oxide containing magnesium and iron. It is primarily studied in the context of geological research and materials science to understand mineral structures and phase stability under various conditions.
More questions
What is Mg4FeO5 used for?
Mg4FeO5 is used in geological research, materials science studies, and solid-state chemistry research.
What is the band gap of Mg4FeO5?
Mg4FeO5 has a DFT-computed band gap of 0.02–3.46 eV across 15 reported structures.
Is Mg4FeO5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.46 eV it is an insulator / wide-band-gap material.
Is Mg4FeO5 thermodynamically stable?
Mg4FeO5 has a lowest energy above hull of 0.009 eV/atom (near hull (likely stable)).
What is the crystal structure of Mg4FeO5?
The lowest-energy reported polymorph of Mg4FeO5 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Mg4FeO5?
The computed density of the ground-state structure of Mg4FeO5 is 3.93 g/cm³.
How many polymorphs of Mg4FeO5 are known?
15 structures of Mg4FeO5 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Mg4FeO5 contain?
Mg4FeO5 contains Fe, Mg, and O (3 elements).
Where does the data for Mg4FeO5 come from?
Mg4FeO5 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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