ThTl
ThTl is a stable metallic intermetallic compound composed of thorium and thallium.
About ThTl
ThTl is a metallic intermetallic compound formed from thorium and thallium. Its electronic character is defined by its metallic nature, lacking a band gap, which influences its behavior in various solid-state environments. Being thermodynamically stable on the convex hull, it represents a robust phase within its compositional space. The compound is notable for its structural diversity, with multiple reported configurations across various databases, highlighting its significance in fundamental materials science studies. These structural variations suggest a complex interplay between its constituent elements, making it a subject of interest for researchers investigating heavy-element intermetallics.
Key Properties
Cross-validated computational properties for ThTl, 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 ThTl. 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 ThTl, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 0.00 | 0.0000 | -63.586 | 12.12 |
| F-43m (No. 216) | — | — | — | — | — |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 12.26 |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 12.03 |
| No. 0 | unknown | — | — | — | 6.77 |
| Pbcm (No. 57) | Orthorhombic | — | — | — | 12.16 |
| P-6m2 (No. 187) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 3.10 |
Frequently Asked Questions
Common questions about ThTl, answered from cross-validated data.
What is ThTl?
ThTl is a stable metallic intermetallic compound composed of thorium and thallium.
What is the band gap of ThTl?
Is ThTl a metal, semiconductor, or insulator?
Is ThTl thermodynamically stable?
What is the crystal structure of ThTl?
What is the density of ThTl?
How many polymorphs of ThTl are known?
What elements does ThTl contain?
Where does the data for ThTl come from?
How It Compares
As a unique intermetallic phase, ThTl occupies a distinct position in materials science, serving as a baseline for understanding the interactions between actinide and post-transition metal elements in the absence of other closely related compounds in its immediate class.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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