MgFeF4
MgFeF4 is a wide-band-gap insulating fluoride compound that exists as a metastable phase in structural research.
About MgFeF4
MgFeF4 is a fluoride compound characterized by its wide-band-gap insulating electronic nature. As a complex inorganic material containing magnesium and iron, it represents a subject of interest for structural studies within the broader landscape of metal fluorides. The material has been documented across multiple databases, reflecting its presence in experimental or computational structural investigations. Being positioned above the thermodynamic hull, it is considered a metastable phase, which highlights the complexity of its synthesis and the specific conditions required to stabilize its atomic arrangement. Its unique composition makes it a candidate for fundamental research into the behavior of transition metal fluorides.
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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MgFeF4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0382 | -2.970 | — |
| I-4 (No. 82) | tetragonal | 0.07 | 0.0675 | -2.834 | — |
| C2 (No. 5) | monoclinic | 0.13 | 0.1271 | -6.036 | 3.88 |
| Ibam (No. 72) | orthorhombic | 3.58 | 0.1271 | -6.036 | 3.96 |
| I4/mcm (No. 140) | tetragonal | 4.63 | 0.4147 | -5.749 | 3.88 |
| C2 (No. 5) | monoclinic | — | — | — | 3.88 |
| C2 (No. 5) | monoclinic | — | — | — | 4.11 |
| C2 (No. 5) | monoclinic | — | — | — | 4.16 |
Applications
Where MgFeF4 is used.
Frequently Asked Questions
Common questions about MgFeF4, answered from cross-validated data.
What is MgFeF4?
MgFeF4 is a wide-band-gap insulating fluoride compound that exists as a metastable phase in structural research.
What is MgFeF4 used for?
What is the band gap of MgFeF4?
Is MgFeF4 a metal, semiconductor, or insulator?
Is MgFeF4 thermodynamically stable?
What is the crystal structure of MgFeF4?
What is the density of MgFeF4?
How many polymorphs of MgFeF4 are known?
What elements does MgFeF4 contain?
Where does the data for MgFeF4 come from?
How It Compares
As an unclassified material, MgFeF4 serves as a unique case study in the field of metal fluorides. Without direct structural siblings in this specific class, it stands as a distinct entity that contributes to our understanding of how magnesium and iron ions coordinate with fluorine anions to form complex, albeit metastable, lattice geometries.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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