KMnF3
KMnF3 is a stable, wide-band-gap insulating compound composed of potassium, manganese, and fluorine.
About KMnF3
KMnF3 is a thermodynamically stable inorganic compound that exhibits the characteristics of a wide-band-gap insulator. Its structural integrity and electronic properties make it a subject of significant interest within materials science, as evidenced by its presence in multiple structural databases.
Because it sits on the convex hull, this material is highly stable under standard conditions. Its unique combination of potassium, manganese, and fluorine atoms allows it to function as a foundational material for investigating insulating behaviors and magnetic interactions in complex fluoride lattices.
Key Properties
Cross-validated computational properties for KMnF3, 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 KMnF3. 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 KMnF3, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 2.41 | 0.0000 | -6.223 | 3.45 |
| Pnma (No. 62) | orthorhombic | 1.47 | 0.0000 | -2.719 | — |
| — | — | 1.38 | 0.0000 | -2.820 | — |
| P21/m (No. 11) | monoclinic | 2.15 | 0.0000 | -6.223 | 3.45 |
| I4/mcm (No. 140) | tetragonal | 2.10 | 0.0002 | -6.223 | 3.45 |
| Pnma (No. 62) | orthorhombic | 3.21 | 0.0004 | -6.223 | 3.45 |
| Imma (No. 74) | orthorhombic | 1.45 | 0.0004 | -2.718 | — |
| P4/mbm (No. 127) | tetragonal | 2.68 | 0.0009 | -6.222 | 3.43 |
| Pnma (No. 62) | orthorhombic | 3.36 | 0.0012 | -6.222 | 3.26 |
| I4/mcm (No. 140) | tetragonal | 1.74 | 0.0016 | -6.221 | 3.43 |
| Pm-3m (No. 221) | cubic | 2.66 | 0.0017 | -6.221 | 3.43 |
| — | — | 1.45 | 0.0019 | -2.819 | — |
Applications
Where KMnF3 is used.
Frequently Asked Questions
Common questions about KMnF3, answered from cross-validated data.
What is KMnF3?
KMnF3 is a stable, wide-band-gap insulating compound composed of potassium, manganese, and fluorine.
What is KMnF3 used for?
What is the band gap of KMnF3?
Is KMnF3 a metal, semiconductor, or insulator?
Is KMnF3 thermodynamically stable?
What is the crystal structure of KMnF3?
What is the density of KMnF3?
How many polymorphs of KMnF3 are known?
What elements does KMnF3 contain?
Where does the data for KMnF3 come from?
How It Compares
As a thermodynamically stable fluoride, KMnF3 serves as a representative model for studying the interplay between insulating electronic states and structural stability in ternary fluoride systems.
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)
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