KTl
KTl is a metallic intermetallic compound formed from potassium and thallium that exhibits structural stability suitable for potential synthesis.
About KTl
KTl is a metallic intermetallic compound composed of potassium and thallium. Its electronic structure is characterized by a lack of a band gap, identifying it as a metallic conductor rather than a semiconductor or insulator.
The compound is considered near the thermodynamic hull, indicating that it is a viable candidate for experimental synthesis. With numerous reported structures across various databases, it remains a subject of interest for researchers studying the structural diversity of alkali-thallide systems.
Key Properties
Cross-validated computational properties for KTl, 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 KTl. 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 KTl, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 0.06 | 0.0000 | -0.158 | — |
| — | — | 0.00 | 0.0000 | -0.124 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0026 | -1.852 | 5.04 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0201 | -0.137 | — |
| — | — | 0.00 | 0.0376 | -0.087 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0502 | -1.805 | 5.15 |
| — | — | 0.00 | 0.1262 | 0.002 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1350 | -0.023 | — |
| — | — | 0.00 | 0.1579 | 0.034 | — |
| — | — | 0.00 | 0.1592 | 0.035 | — |
| — | — | 0.00 | 0.1622 | 0.038 | — |
| — | — | 0.00 | 0.2616 | 0.137 | — |
Frequently Asked Questions
Common questions about KTl, answered from cross-validated data.
What is KTl?
KTl is a metallic intermetallic compound formed from potassium and thallium that exhibits structural stability suitable for potential synthesis.
What is the band gap of KTl?
Is KTl a metal, semiconductor, or insulator?
Is KTl thermodynamically stable?
What is the crystal structure of KTl?
How many polymorphs of KTl are known?
What elements does KTl contain?
Where does the data for KTl come from?
How It Compares
As a unique intermetallic phase, KTl serves as an important reference point for understanding the bonding and structural preferences of alkali-metal thallides, providing insights into the stability of binary systems where heavy post-transition metals are paired with highly reactive alkali elements.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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