Fe2Mg2O6
Fe2Mg2O6 has a DFT band gap of 0.11–0.23 eV across 18 reported structures in 10 space groups; its lowest-energy polymorph is triclinic (P-1 (No. 2)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Fe2Mg2O6, aggregated across 4 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.
0.11–0.23 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.
0.113 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
18
4 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe2Mg2O6, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.20 | 0.1134 | -6.999 | 4.08 |
| R3 (No. 146) | trigonal | 0.23 | 0.1136 | -6.998 | 4.10 |
| R-3 (No. 148) | trigonal | 0.00 | 0.1147 | -6.997 | 4.06 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1503 | -6.962 | 4.57 |
| C2/c (No. 15) | monoclinic | 0.11 | 0.1760 | -6.936 | 3.79 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.5072 | -6.605 | 3.98 |
| — | — | — | — | — | 3.25 |
| R3c (No. 161) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| R-3 (No. 148) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.91 |
| R3c (No. 161) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Fe2Mg2O6, answered from cross-validated data.
What is the band gap of Fe2Mg2O6?
Fe2Mg2O6 has a DFT-computed band gap of 0.11–0.23 eV across 18 reported structures.
More questions
Is Fe2Mg2O6 a metal, semiconductor, or insulator?
With a band gap up to 0.23 eV it is a semiconductor.
Is Fe2Mg2O6 thermodynamically stable?
Fe2Mg2O6 has a lowest energy above hull of 0.113 eV/atom (above hull).
What is the crystal structure of Fe2Mg2O6?
The lowest-energy reported polymorph of Fe2Mg2O6 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Fe2Mg2O6?
The computed density of the ground-state structure of Fe2Mg2O6 is 4.08 g/cm³.
How many polymorphs of Fe2Mg2O6 are known?
18 structures of Fe2Mg2O6 are reported across 4 databases, spanning 10 distinct space groups.
What elements does Fe2Mg2O6 contain?
Fe2Mg2O6 contains Fe, Mg, and O (3 elements).
Where does the data for Fe2Mg2O6 come from?
Fe2Mg2O6 data is cross-referenced from materials_project, omat24, aflow, cod.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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