KNaSe
KNaSe is a stable, semiconducting ternary compound consisting of potassium, sodium, and selenium that is frequently studied for its structural diversity.
About KNaSe
KNaSe is a ternary compound composed of potassium, sodium, and selenium. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for researchers investigating complex chalcogenide frameworks. Its electronic character as a semiconductor suggests potential utility in optoelectronic or sensing applications where controlled charge transport is required. With multiple reported structures across various databases, this compound demonstrates significant structural diversity, providing a rich landscape for studying phase transitions and stability in alkali metal selenides. Its stable nature ensures it remains a reliable candidate for experimental synthesis and characterization in materials science.
Key Properties
Cross-validated computational properties for KNaSe, aggregated across 5 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 KNaSe. 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 KNaSe, 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. |
|---|---|---|---|---|---|
| — | — | 2.36 | 0.0000 | -1.145 | — |
| Pnma (No. 62) | orthorhombic | 2.29 | 0.0000 | -1.223 | — |
| Pnma (No. 62) | orthorhombic | 2.02 | 0.0000 | -3.230 | 2.80 |
| — | — | 2.18 | 0.0034 | -1.142 | — |
| — | — | 1.97 | 0.0290 | -1.116 | — |
| — | — | 2.18 | 0.0420 | -1.103 | — |
| — | — | 2.01 | 0.0471 | -1.098 | — |
| — | — | 2.15 | 0.0513 | -1.094 | — |
| — | — | 2.29 | 0.0680 | -1.077 | — |
| — | — | 2.00 | 0.0784 | -1.067 | — |
| F-43m (No. 216) | cubic | 2.20 | 0.1583 | -1.065 | — |
| — | — | 1.42 | 0.1724 | -0.973 | — |
Applications
Where KNaSe is used.
Frequently Asked Questions
Common questions about KNaSe, answered from cross-validated data.
What is KNaSe?
KNaSe is a stable, semiconducting ternary compound consisting of potassium, sodium, and selenium that is frequently studied for its structural diversity.
What is KNaSe used for?
What is the band gap of KNaSe?
Is KNaSe a metal, semiconductor, or insulator?
Is KNaSe thermodynamically stable?
What is the crystal structure of KNaSe?
How many polymorphs of KNaSe are known?
What elements does KNaSe contain?
Where does the data for KNaSe come from?
How It Compares
As a member of the alkali metal selenide family, KNaSe occupies a unique position due to its balanced stoichiometry of two distinct alkali cations. Unlike simpler binary selenides, this ternary arrangement allows for more complex lattice configurations, positioning it as a foundational example for understanding how mixed-cation systems influence the electronic and structural properties of chalcogenide materials.
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)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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