MnF4
Manganese tetrafluoride is a stable, semiconducting inorganic compound composed of manganese and fluorine.
About MnF4
Manganese tetrafluoride is a high-valent binary fluoride characterized by its semiconducting electronic nature. As a thermodynamically stable compound residing on the convex hull, it represents a significant state of manganese in a highly electronegative fluorine environment.
Its structural diversity is well-documented, with numerous reported configurations across major materials databases. This stability and structural richness make it a subject of interest for fundamental studies in transition metal fluoride chemistry and potential specialized chemical synthesis applications.
Key Properties
Cross-validated computational properties for MnF4, 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 MnF4. 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 MnF4, 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. |
|---|---|---|---|---|---|
| — | — | 1.46 | 0.0000 | -2.496 | — |
| I41/a (No. 88) | tetragonal | 1.33 | 0.0000 | -5.760 | 3.70 |
| I41/a (No. 88) | tetragonal | 1.21 | 0.0000 | -2.321 | — |
| — | — | 1.50 | 0.0113 | -2.485 | — |
| Cmce (No. 64) | orthorhombic | 0.05 | 0.0353 | -2.286 | — |
| — | — | 1.46 | 0.0378 | -2.458 | — |
| C2/m (No. 12) | monoclinic | 0.03 | 0.0509 | -2.270 | — |
| P21/c (No. 14) | monoclinic | 0.20 | 0.0607 | -5.699 | 3.78 |
| R-3c (No. 167) | trigonal | 0.10 | 0.0673 | -5.693 | 3.47 |
| — | — | 0.29 | 0.0721 | -2.424 | — |
| Pbam (No. 55) | orthorhombic | 0.70 | 0.0728 | -2.248 | — |
| Pbam (No. 55) | orthorhombic | 0.68 | 0.0880 | -2.233 | — |
Applications
Where MnF4 is used.
Frequently Asked Questions
Common questions about MnF4, answered from cross-validated data.
What is MnF4?
Manganese tetrafluoride is a stable, semiconducting inorganic compound composed of manganese and fluorine.
What is MnF4 used for?
What is the band gap of MnF4?
Is MnF4 a metal, semiconductor, or insulator?
Is MnF4 thermodynamically stable?
What is the crystal structure of MnF4?
What is the density of MnF4?
How many polymorphs of MnF4 are known?
What elements does MnF4 contain?
Where does the data for MnF4 come from?
How It Compares
As a binary transition metal fluoride, MnF4 occupies a unique position in inorganic chemistry due to the high oxidation state of the manganese center. While many fluorides are insulating, its semiconducting character distinguishes it from more common, wide-gap ionic fluoride materials, highlighting the complex interplay of d-orbital interactions in this specific stoichiometry.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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