K2MnCl6
K2MnCl6 is a thermodynamically stable semiconducting halide compound used in materials science research.
About K2MnCl6
K2MnCl6 is a distinct inorganic halide compound characterized by its semiconducting electronic nature. As a thermodynamically stable material residing on the convex hull, it represents a robust structural configuration within its chemical family, making it an intriguing subject for solid-state research.
Its structural reliability is evidenced by multiple reported crystallographic configurations across major databases. This stability suggests potential utility in specialized electronic or optical applications where consistent material performance is required.
Key Properties
Cross-validated computational properties for K2MnCl6, 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 K2MnCl6. 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 K2MnCl6, 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. |
|---|---|---|---|---|---|
| — | — | 1.24 | 0.0000 | -1.646 | — |
| Fm-3m (No. 225) | cubic | 1.09 | 0.0000 | -4.314 | 2.54 |
| Fm-3m (No. 225) | cubic | 0.99 | 0.0000 | -1.496 | — |
| — | — | 1.26 | 0.0009 | -1.645 | — |
| — | — | 1.23 | 0.0011 | -1.645 | — |
| — | — | 1.10 | 0.0039 | -1.642 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 2.56 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.43 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.36 |
| Fm-3m (No. 225) | cubic | — | — | — | 2.43 |
Applications
Where K2MnCl6 is used.
Frequently Asked Questions
Common questions about K2MnCl6, answered from cross-validated data.
What is K2MnCl6?
K2MnCl6 is a thermodynamically stable semiconducting halide compound used in materials science research.
What is K2MnCl6 used for?
What is the band gap of K2MnCl6?
Is K2MnCl6 a metal, semiconductor, or insulator?
Is K2MnCl6 thermodynamically stable?
What is the crystal structure of K2MnCl6?
What is the density of K2MnCl6?
How many polymorphs of K2MnCl6 are known?
What elements does K2MnCl6 contain?
Where does the data for K2MnCl6 come from?
How It Compares
As a standalone entry in this context, K2MnCl6 serves as a primary example of a stable, semiconducting complex halide. It functions as a benchmark for understanding how manganese-based halide frameworks maintain structural integrity under standard conditions.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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