MgFeAs2O7
MgFeAs2O7 is a semiconducting iron-based compound that sits near the thermodynamic stability limit, making it a viable target for synthetic materials studies.
About MgFeAs2O7
MgFeAs2O7 is an iron-based compound characterized by its semiconducting electronic nature. As a material situated near the thermodynamic hull, it is considered a promising candidate for experimental synthesis and further structural characterization within the broader iron-based material family.
Its complex composition of magnesium, iron, arsenic, and oxygen suggests a distinct structural framework that differentiates it from simpler binary iron-chalcogenides or pnictides. This compound serves as an intriguing subject for researchers exploring the interplay between iron-based coordination environments and semiconducting behavior.
Key Properties
Cross-validated computational properties for MgFeAs2O7, aggregated across 2 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 MgFeAs2O7, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.91 | 0.0066 | -6.901 | 3.98 |
| C2 (No. 5) | monoclinic | 1.59 | 0.0232 | -6.884 | 4.11 |
| P1 (No. 1) | triclinic | 1.85 | 0.1106 | -6.797 | 3.46 |
| C2 (No. 5) | monoclinic | 2.10 | 0.1532 | -6.754 | 3.45 |
| P1 (No. 1) | Triclinic | — | — | — | 3.46 |
| P1 (No. 1) | Triclinic | — | — | — | 3.73 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.25 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.47 |
| P1 (No. 1) | Triclinic | — | — | — | 3.56 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.75 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.11 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.45 |
Applications
Where MgFeAs2O7 is used.
Frequently Asked Questions
Common questions about MgFeAs2O7, answered from cross-validated data.
What is MgFeAs2O7?
MgFeAs2O7 is a semiconducting iron-based compound that sits near the thermodynamic stability limit, making it a viable target for synthetic materials studies.
What is MgFeAs2O7 used for?
What is the band gap of MgFeAs2O7?
Is MgFeAs2O7 a metal, semiconductor, or insulator?
Is MgFeAs2O7 thermodynamically stable?
What is the crystal structure of MgFeAs2O7?
What is the density of MgFeAs2O7?
How many polymorphs of MgFeAs2O7 are known?
What elements does MgFeAs2O7 contain?
Where does the data for MgFeAs2O7 come from?
How It Compares
Within the iron-based superconductors class.
Unlike the well-known superconducting binary phases such as FeSe, which are frequently studied for their metallic and magnetic properties, MgFeAs2O7 occupies a distinct niche as a semiconducting oxide-pnictide. While compounds like FeAs2 and FeAsS are often investigated for their specific pnictide-based electronic structures, the inclusion of magnesium and oxygen in this lattice provides a different chemical landscape for potential structural tuning.
Related Compounds
Other Iron-Based Superconductors 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.
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