KNaTe
KNaTe is a thermodynamically stable semiconducting ternary telluride compound.
About KNaTe
KNaTe is a ternary telluride compound that exhibits semiconducting electronic behavior. As a material residing on the convex hull, it is characterized by its thermodynamic stability, making it a reliable subject for structural investigation in solid-state chemistry.
This compound serves as an important entry in materials databases due to its distinct elemental composition. Its existence across multiple reported structures highlights its significance in understanding the fundamental bonding and phase stability of alkali metal tellurides.
Key Properties
Cross-validated computational properties for KNaTe, 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 KNaTe. 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 KNaTe, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.16 | 0.0000 | -1.105 | — |
| — | — | 2.07 | 0.0000 | -1.047 | — |
| Pnma (No. 62) | orthorhombic | 1.95 | 0.0000 | -12.880 | 3.09 |
| — | — | 2.20 | 0.0000 | -1.047 | — |
| — | — | 2.07 | 0.0003 | -1.046 | — |
| — | — | 2.17 | 0.0038 | -1.043 | — |
| — | — | 1.95 | 0.0246 | -1.022 | — |
| — | — | 2.00 | 0.0426 | -1.004 | — |
| — | — | 1.87 | 0.0426 | -1.004 | — |
| — | — | 2.31 | 0.0481 | -0.999 | — |
| — | — | 2.14 | 0.0671 | -0.980 | — |
| — | — | 2.12 | 0.0802 | -0.966 | — |
Applications
Where KNaTe is used.
Frequently Asked Questions
Common questions about KNaTe, answered from cross-validated data.
What is KNaTe?
KNaTe is a thermodynamically stable semiconducting ternary telluride compound.
What is KNaTe used for?
What is the band gap of KNaTe?
Is KNaTe a metal, semiconductor, or insulator?
Is KNaTe thermodynamically stable?
What is the crystal structure of KNaTe?
How many polymorphs of KNaTe are known?
What elements does KNaTe contain?
Where does the data for KNaTe come from?
How It Compares
As a unique ternary phase, KNaTe represents a specific stoichiometric arrangement of potassium, sodium, and tellurium. Within the broader landscape of alkali tellurides, it serves as a critical reference point for exploring how the combination of different alkali cations influences the electronic and structural landscape of the resulting semiconducting framework.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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