NiPY
NiPY is a stable, semiconducting ternary skutterudite material investigated for its potential utility in thermoelectric devices.
About NiPY
NiPY is a semiconducting member of the skutterudite family, a class of materials highly regarded for their potential in thermoelectric energy conversion. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within this complex chemical space.
Its composition of nickel, phosphorus, and yttrium allows for unique electronic tuning, which is essential for optimizing thermal and electrical transport properties. This compound serves as a critical subject for researchers aiming to develop high-efficiency materials for solid-state cooling and power generation.
Key Properties
Cross-validated computational properties for NiPY, 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 NiPY. 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 NiPY, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -6.780 | 7.11 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -7.107 | 5.87 |
| F-43m (No. 216) | cubic | 0.60 | 0.2998 | -6.807 | 5.57 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.5169 | -6.590 | 5.78 |
| — | — | — | — | — | 5.40 |
| — | — | — | — | — | 5.40 |
| — | — | — | — | — | 5.40 |
| — | — | — | — | — | 4.62 |
| — | — | — | — | — | 5.87 |
| No. 0 | unknown | — | — | — | 2.13 |
| — | — | — | — | — | 5.25 |
| — | — | — | — | — | 5.87 |
Applications
Where NiPY is used.
Frequently Asked Questions
Common questions about NiPY, answered from cross-validated data.
What is NiPY?
NiPY is a stable, semiconducting ternary skutterudite material investigated for its potential utility in thermoelectric devices.
What is NiPY used for?
What is the band gap of NiPY?
Is NiPY a metal, semiconductor, or insulator?
Is NiPY thermodynamically stable?
What is the crystal structure of NiPY?
What is the density of NiPY?
How many polymorphs of NiPY are known?
What elements does NiPY contain?
Where does the data for NiPY come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader class of phosphide-based skutterudites and related transition metal phosphides like NiP2 and FeP2, NiPY stands out due to its specific ternary composition. While binary compounds such as NiP or FeP often serve as fundamental building blocks in this structural family, the inclusion of yttrium in NiPY introduces distinct electronic characteristics that differentiate it from its simpler binary counterparts.
Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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