CeNiSn
CeNiSn is a thermodynamically stable intermetallic compound that exhibits semimetallic, near-zero-gap electronic behavior.
About CeNiSn
CeNiSn is a unique ternary intermetallic compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. Its electronic structure is characterized by a near-zero-gap semimetallic nature, making it a subject of interest for researchers studying complex electron correlations and transport phenomena.
Due to its distinct electronic character, this material serves as a critical model system for investigating the transition between metallic and insulating behaviors. Its structural versatility is evidenced by numerous reported configurations across various databases, highlighting its importance in fundamental solid-state physics research.
Key Properties
Cross-validated computational properties for CeNiSn, 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 CeNiSn. 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 CeNiSn, 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 | 0.00 | 0.0000 | -0.639 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -5.832 | 8.13 |
| — | — | 0.00 | 0.0000 | -0.630 | — |
| — | — | 0.00 | 0.0007 | -0.629 | — |
| — | — | 0.00 | 0.0069 | -0.623 | — |
| P63/mmc (No. 194) | hexagonal | 0.08 | 0.0488 | -5.784 | 7.90 |
| — | — | 0.00 | 0.0537 | -0.576 | — |
| — | — | 0.00 | 0.0541 | -0.575 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0630 | -5.769 | 8.27 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0813 | -0.558 | — |
| — | — | 0.00 | 0.6285 | -0.001 | — |
| — | — | 0.00 | 0.9230 | 0.293 | — |
Applications
Where CeNiSn is used.
Frequently Asked Questions
Common questions about CeNiSn, answered from cross-validated data.
What is CeNiSn?
CeNiSn is a thermodynamically stable intermetallic compound that exhibits semimetallic, near-zero-gap electronic behavior.
What is CeNiSn used for?
What is the band gap of CeNiSn?
Is CeNiSn a metal, semiconductor, or insulator?
Is CeNiSn thermodynamically stable?
What is the crystal structure of CeNiSn?
What is the density of CeNiSn?
How many polymorphs of CeNiSn are known?
What elements does CeNiSn contain?
Where does the data for CeNiSn come from?
How It Compares
As a standalone entry in this context, CeNiSn represents a specialized class of intermetallic materials defined by its delicate balance between metallic and semiconducting electronic states, serving as a benchmark for understanding near-zero-gap systems.
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)
- 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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