UNiSn
UNiSn is a thermodynamically stable, semimetallic intermetallic compound known for its near-zero-gap electronic structure.
About UNiSn
UNiSn is a distinct ternary intermetallic compound characterized by its near-zero-gap semimetallic electronic structure. As a thermodynamically stable phase residing on the convex hull, it represents a robust material system that has garnered significant interest in condensed matter physics research.
Its unique electronic nature makes it a subject of extensive study for potential applications in thermoelectric energy conversion. The material's stability and electronic configuration allow researchers to investigate the transition between metallic and semiconducting behaviors, providing a foundation for developing specialized electronic components.
Key Properties
Cross-validated computational properties for UNiSn, aggregated across 3 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 UNiSn. 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 UNiSn, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -7.253 | 11.90 |
| — | — | 5.60 | 0.0196 | -0.221 | — |
| — | — | 0.00 | 0.0212 | -0.220 | — |
| — | — | 0.00 | 0.0605 | -0.180 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0621 | -0.200 | — |
| — | — | 0.00 | 0.0652 | -0.176 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.0729 | -39.124 | 11.88 |
| — | — | 0.00 | 0.0880 | -0.153 | — |
| F-43m (No. 216) | cubic | 0.01 | 0.1287 | -7.124 | 10.53 |
| — | — | 0.00 | 0.1580 | -0.083 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.8270 | -6.426 | 9.25 |
| F-43m (No. 216) | cubic | 0.00 | 0.8474 | 0.585 | — |
Applications
Where UNiSn is used.
Frequently Asked Questions
Common questions about UNiSn, answered from cross-validated data.
What is UNiSn?
UNiSn is a thermodynamically stable, semimetallic intermetallic compound known for its near-zero-gap electronic structure.
What is UNiSn used for?
What is the band gap of UNiSn?
Is UNiSn a metal, semiconductor, or insulator?
Is UNiSn thermodynamically stable?
What is the crystal structure of UNiSn?
How many polymorphs of UNiSn are known?
What elements does UNiSn contain?
Where does the data for UNiSn come from?
How It Compares
As a standalone material of interest, UNiSn serves as a primary reference point for studying uranium-based intermetallics with near-zero-gap characteristics. Its placement on the convex hull distinguishes it as a highly stable candidate for experimental verification compared to more metastable phases in the broader landscape of actinide-based ternary compounds.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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