K2MnF4
K2MnF4 is a thermodynamically stable, semiconducting fluoride compound characterized by its consistent structural integrity.
About K2MnF4
K2MnF4 is a distinct fluoride compound that occupies a thermodynamically stable position on the convex hull. As a semiconducting material, it represents a specialized inorganic structure that has been characterized across multiple databases, reflecting significant interest in its fundamental properties.
Its structural stability makes it a compelling subject for researchers investigating the interplay between transition metal centers and halide environments. By maintaining a well-defined state, this compound serves as a reliable candidate for exploring electronic behaviors in complex fluoride systems.
Key Properties
Cross-validated computational properties for K2MnF4, 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 K2MnF4. 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 K2MnF4, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 2.81 | 0.0000 | -5.717 | 3.05 |
| — | — | 1.40 | 0.0000 | -2.852 | — |
| I4/mmm (No. 139) | tetragonal | 1.31 | 0.0000 | -2.779 | — |
| I4/mmm (No. 139) | tetragonal | 1.41 | 0.0136 | -2.766 | — |
| — | — | 0.86 | 0.1174 | -2.735 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.00 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.02 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.86 |
Applications
Where K2MnF4 is used.
Frequently Asked Questions
Common questions about K2MnF4, answered from cross-validated data.
What is K2MnF4?
K2MnF4 is a thermodynamically stable, semiconducting fluoride compound characterized by its consistent structural integrity.
What is K2MnF4 used for?
What is the band gap of K2MnF4?
Is K2MnF4 a metal, semiconductor, or insulator?
Is K2MnF4 thermodynamically stable?
What is the crystal structure of K2MnF4?
What is the density of K2MnF4?
How many polymorphs of K2MnF4 are known?
What elements does K2MnF4 contain?
Where does the data for K2MnF4 come from?
How It Compares
As a unique fluoride phase, K2MnF4 serves as an important reference point within the broader landscape of manganese-based halides. While it operates as a standalone material in this context, its stability and semiconducting nature provide a baseline for understanding how potassium and manganese ions coordinate within similar crystalline 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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