K3Mn2Cl7
K3Mn2Cl7 is a semiconducting ternary chloride compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
About K3Mn2Cl7
K3Mn2Cl7 is a ternary chloride compound characterized by its semiconducting electronic structure. Its composition places it within a complex chemical space where the interplay between potassium, manganese, and chlorine ions dictates its fundamental properties.
Because it is identified as a near-hull material, it is considered a strong candidate for experimental synthesis. The existence of multiple reported structures across databases highlights its structural flexibility and potential for further investigation in materials research.
Key Properties
Cross-validated computational properties for K3Mn2Cl7, 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 K3Mn2Cl7. 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 K3Mn2Cl7, 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. |
|---|---|---|---|---|---|
| — | — | 1.23 | 0.0112 | -1.741 | — |
| I4/mmm (No. 139) | tetragonal | 1.18 | 0.0118 | -4.763 | 2.47 |
| I4/mmm (No. 139) | tetragonal | 0.79 | 0.0119 | -1.599 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.44 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.39 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.46 |
Applications
Where K3Mn2Cl7 is used.
Frequently Asked Questions
Common questions about K3Mn2Cl7, answered from cross-validated data.
What is K3Mn2Cl7?
K3Mn2Cl7 is a semiconducting ternary chloride compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
What is K3Mn2Cl7 used for?
What is the band gap of K3Mn2Cl7?
Is K3Mn2Cl7 a metal, semiconductor, or insulator?
Is K3Mn2Cl7 thermodynamically stable?
What is the crystal structure of K3Mn2Cl7?
What is the density of K3Mn2Cl7?
How many polymorphs of K3Mn2Cl7 are known?
What elements does K3Mn2Cl7 contain?
Where does the data for K3Mn2Cl7 come from?
How It Compares
As a unique ternary chloride, K3Mn2Cl7 occupies a specialized niche within the broader landscape of manganese-based halides. While it currently stands as a distinct entry without direct siblings in this specific dataset, its stability profile suggests it serves as a valuable reference point for understanding the phase behavior of complex alkali-transition metal chlorides.
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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