MgFeF4
Magnesium iron fluoride is an inorganic compound that belongs to the metal fluoride family. It is primarily investigated for its potential role in advanced energy storage systems and as a cathode material in battery research.
FFeMg
Overview
Key Properties
Cross-validated computational properties for MgFeF4, 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.
0.13–4.63 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.
0.127 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.
7
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgFeF4, 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 (No. 5) | monoclinic | 0.13 | 0.1271 | -6.036 | 3.88 |
| Ibam (No. 72) | orthorhombic | 3.93 | 0.1271 | -6.036 | 3.96 |
| I4/mcm (No. 140) | tetragonal | 4.63 | 0.4147 | -5.749 | 3.88 |
| I-4 (No. 82) | — | — | — | — | — |
| C2 (No. 5) | Monoclinic | — | — | — | 3.88 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.16 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.11 |
Uses
Applications
Where MgFeF4 is used.
Battery researchEnergy storage technologyMaterials science studies
Reference
Frequently Asked Questions
Common questions about MgFeF4, answered from cross-validated data.
What is MgFeF4?
Magnesium iron fluoride is an inorganic compound that belongs to the metal fluoride family. It is primarily investigated for its potential role in advanced energy storage systems and as a cathode material in battery research.
More questions
What is MgFeF4 used for?
MgFeF4 is used in battery research, energy storage technology, and materials science studies.
What is the band gap of MgFeF4?
MgFeF4 has a DFT-computed band gap of 0.13–4.63 eV across 7 reported structures.
Is MgFeF4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.63 eV it is an insulator / wide-band-gap material.
Is MgFeF4 thermodynamically stable?
MgFeF4 has a lowest energy above hull of 0.127 eV/atom (above hull).
What is the crystal structure of MgFeF4?
The lowest-energy reported polymorph of MgFeF4 is monoclinic symmetry, space group C2 (No. 5).
What is the density of MgFeF4?
The computed density of the ground-state structure of MgFeF4 is 3.88 g/cm³.
How many polymorphs of MgFeF4 are known?
7 structures of MgFeF4 are reported across 3 databases, spanning 4 distinct space groups.
What elements does MgFeF4 contain?
MgFeF4 contains F, Fe, and Mg (3 elements).
Where does the data for MgFeF4 come from?
MgFeF4 data is cross-referenced from materials_project, jarvis, mpaloe.
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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