MgMnF4
MgMnF4 is a metastable, wide-band-gap insulating fluoride compound that serves as a subject for fundamental research into complex transition metal fluoride structures.
About MgMnF4
MgMnF4 is a complex fluoride compound characterized by its wide-band-gap insulating electronic profile. As a metastable material, it represents a unique structural configuration within the broader landscape of magnesium-manganese-fluorine systems, offering researchers a distinct chemical environment for study. Its structural diversity is highlighted by multiple documented configurations across various databases, suggesting a complex energy landscape that influences its formation and stability. This compound is of significant interest in fundamental materials science, particularly for those exploring the boundaries of fluoride-based solid-state chemistry and the electronic behavior of transition metal-doped insulating lattices.
Key Properties
Cross-validated computational properties for MgMnF4, 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 MgMnF4. 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 MgMnF4, 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. |
|---|---|---|---|---|---|
| — | — | 2.16 | 0.0321 | -3.196 | — |
| I-4 (No. 82) | tetragonal | 2.49 | 0.0440 | -3.049 | — |
| Cm (No. 8) | monoclinic | 4.07 | 0.0930 | -6.374 | 3.74 |
| Cm (No. 8) | monoclinic | — | — | — | 3.95 |
| Cm (No. 8) | monoclinic | — | — | — | 3.74 |
| Cm (No. 8) | monoclinic | — | — | — | 3.97 |
Applications
Where MgMnF4 is used.
Frequently Asked Questions
Common questions about MgMnF4, answered from cross-validated data.
What is MgMnF4?
MgMnF4 is a metastable, wide-band-gap insulating fluoride compound that serves as a subject for fundamental research into complex transition metal fluoride structures.
What is MgMnF4 used for?
What is the band gap of MgMnF4?
Is MgMnF4 a metal, semiconductor, or insulator?
Is MgMnF4 thermodynamically stable?
What is the crystal structure of MgMnF4?
What is the density of MgMnF4?
How many polymorphs of MgMnF4 are known?
What elements does MgMnF4 contain?
Where does the data for MgMnF4 come from?
How It Compares
As an unclassified fluoride, MgMnF4 occupies a specialized niche in materials science where its metastable nature distinguishes it from more common, highly stable binary fluorides. Its structural variability suggests that it serves as a critical case study for understanding how transition metal ions like manganese can be incorporated into insulating magnesium fluoride frameworks to tune electronic properties.
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.
Analyze MgMnF4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →