Sc2TlZn
Sc2TlZn is a stable, semimetallic ternary compound composed of scandium, thallium, and zinc.
About Sc2TlZn
Sc2TlZn is a thermodynamically stable intermetallic compound that resides on the convex hull, indicating significant structural robustness. Its electronic character is defined as a near-zero-gap semimetal, positioning it as a material of interest for fundamental studies in condensed matter physics.
Due to its consistent appearance across multiple structural databases, this compound serves as a reliable reference point for researchers investigating ternary scandium-thallium-zinc systems. Its stability and distinct electronic profile make it a subject of ongoing inquiry for potential applications in specialized electronic components.
Key Properties
Cross-validated computational properties for Sc2TlZn, 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 Sc2TlZn. 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 Sc2TlZn, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -0.341 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -4.380 | 7.15 |
| — | — | 0.00 | 0.0110 | -0.308 | — |
| — | — | 0.00 | 0.4322 | 0.113 | — |
| Immm (No. 71) | orthorhombic | 0.01 | 2.3080 | -2.072 | 0.46 |
| Pmm2 (No. 25) | orthorhombic | — | — | 0.000 | — |
| Imm2 (No. 44) | orthorhombic | — | — | — | 6.94 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 6.84 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 6.88 |
| R-3m (No. 166) | trigonal | — | — | — | 6.08 |
| R-3m (No. 166) | trigonal | — | — | — | 6.59 |
Applications
Where Sc2TlZn is used.
Frequently Asked Questions
Common questions about Sc2TlZn, answered from cross-validated data.
What is Sc2TlZn?
Sc2TlZn is a stable, semimetallic ternary compound composed of scandium, thallium, and zinc.
What is Sc2TlZn used for?
What is the band gap of Sc2TlZn?
Is Sc2TlZn a metal, semiconductor, or insulator?
Is Sc2TlZn thermodynamically stable?
What is the crystal structure of Sc2TlZn?
How many polymorphs of Sc2TlZn are known?
What elements does Sc2TlZn contain?
Where does the data for Sc2TlZn come from?
How It Compares
As a thermodynamically stable phase, Sc2TlZn represents a well-defined structural archetype within its compositional family. Without direct siblings in this specific ternary grouping, it serves as a primary benchmark for understanding the interplay between scandium, thallium, and zinc in semimetallic configurations.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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