MnZnF6
MnZnF6 is a stable semiconducting fluoride compound composed of manganese, zinc, and fluorine.
About MnZnF6
MnZnF6 is a complex fluoride compound that exhibits semiconducting electronic characteristics. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of manganese, zinc, and fluorine atoms.
Its structural reliability makes it an interesting subject for materials science investigations. With multiple reported structures across databases, it serves as a valuable reference point for understanding the coordination chemistry and electronic behavior of mixed-metal fluorides.
Key Properties
Cross-validated computational properties for MnZnF6, 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 MnZnF6. 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 MnZnF6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.35 | 0.0000 | -5.286 | 4.21 |
| R-3 (No. 148) | trigonal | 1.96 | 0.0000 | -2.432 | — |
| — | — | 1.63 | 0.0000 | -2.589 | — |
| — | — | 2.28 | 0.0096 | -2.579 | — |
| — | — | 2.14 | 0.0128 | -2.576 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.63 |
| R-3 (No. 148) | trigonal | — | — | — | 3.80 |
| R-3 (No. 148) | trigonal | — | — | — | 3.94 |
Applications
Where MnZnF6 is used.
Frequently Asked Questions
Common questions about MnZnF6, answered from cross-validated data.
What is MnZnF6?
MnZnF6 is a stable semiconducting fluoride compound composed of manganese, zinc, and fluorine.
What is MnZnF6 used for?
What is the band gap of MnZnF6?
Is MnZnF6 a metal, semiconductor, or insulator?
Is MnZnF6 thermodynamically stable?
What is the crystal structure of MnZnF6?
What is the density of MnZnF6?
How many polymorphs of MnZnF6 are known?
What elements does MnZnF6 contain?
Where does the data for MnZnF6 come from?
How It Compares
As a distinct mixed-metal fluoride, MnZnF6 occupies a unique position in inorganic chemistry. While it shares the general characteristics of transition metal-based fluoride systems, its specific composition allows for a stable electronic profile that distinguishes it from simpler binary or ternary fluoride frameworks.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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