K2NaCl3
K2NaCl3 is a wide-band-gap insulating ternary halide compound that is considered thermodynamically stable and potentially synthesizable.
About K2NaCl3
K2NaCl3 is a ternary halide compound characterized by its wide-band-gap insulating electronic structure. Its status as a near-hull material suggests that it is thermodynamically stable enough to be synthesized and explored for potential applications in solid-state chemistry and materials science.
Given its structural diversity, with multiple reported configurations across various databases, this compound serves as an interesting subject for studying alkali metal halide interactions. Its insulating nature and stability profile position it as a candidate for specialized dielectric or ionic transport studies.
Key Properties
Cross-validated computational properties for K2NaCl3, 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 K2NaCl3. 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 K2NaCl3, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 5.06 | 0.0042 | -2.040 | — |
| P-3m1 (No. 164) | trigonal | 4.94 | 0.0166 | -3.707 | 2.06 |
| — | — | 5.22 | 0.0188 | -2.093 | — |
| I4/mmm (No. 139) | tetragonal | 4.83 | 0.0303 | -3.693 | 1.94 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 2.01 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 1.98 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.05 |
| P-3m1 (No. 164) | trigonal | — | — | — | 1.97 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 1.94 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.01 |
Applications
Where K2NaCl3 is used.
Frequently Asked Questions
Common questions about K2NaCl3, answered from cross-validated data.
What is K2NaCl3?
K2NaCl3 is a wide-band-gap insulating ternary halide compound that is considered thermodynamically stable and potentially synthesizable.
What is K2NaCl3 used for?
What is the band gap of K2NaCl3?
Is K2NaCl3 a metal, semiconductor, or insulator?
Is K2NaCl3 thermodynamically stable?
What is the crystal structure of K2NaCl3?
How many polymorphs of K2NaCl3 are known?
What elements does K2NaCl3 contain?
Where does the data for K2NaCl3 come from?
How It Compares
As a ternary alkali halide, K2NaCl3 represents a distinct structural arrangement within the broader family of halide salts. While it does not share a direct class with more common binary halides, it occupies a unique niche as a multi-component system that bridges the gap between simpler alkali chloride structures.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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