Ni4P4Sc4
Ni4P4Sc4 is a thermodynamically stable semiconducting skutterudite compound composed of nickel, phosphorus, and scandium.
About Ni4P4Sc4
Ni4P4Sc4 is a semiconducting material belonging to the skutterudite family, a class of compounds highly regarded for their complex structural frameworks and potential in thermal energy conversion. Its position on the convex hull confirms it is a thermodynamically stable phase, making it a robust candidate for further experimental investigation.
As a member of this specialized class, it leverages the unique electronic properties inherent to its atomic arrangement. Researchers study these materials to better understand how structural modifications can influence charge carrier behavior and thermal transport, which are critical factors for developing efficient solid-state energy technologies.
Key Properties
Cross-validated computational properties for Ni4P4Sc4, 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.
Reported Structures
Lowest-energy structures reported for Ni4P4Sc4, 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 | -7.045 | 5.37 |
| F-43m (No. 216) | cubic | 0.59 | 0.1688 | -6.877 | 4.89 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 3.65 |
Applications
Where Ni4P4Sc4 is used.
Frequently Asked Questions
Common questions about Ni4P4Sc4, answered from cross-validated data.
What is Ni4P4Sc4?
Ni4P4Sc4 is a thermodynamically stable semiconducting skutterudite compound composed of nickel, phosphorus, and scandium.
What is Ni4P4Sc4 used for?
What is the band gap of Ni4P4Sc4?
Is Ni4P4Sc4 a metal, semiconductor, or insulator?
Is Ni4P4Sc4 thermodynamically stable?
What is the crystal structure of Ni4P4Sc4?
What is the density of Ni4P4Sc4?
How many polymorphs of Ni4P4Sc4 are known?
What elements does Ni4P4Sc4 contain?
Where does the data for Ni4P4Sc4 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of phosphide-based skutterudites and related compounds like FeP2, NiP2, and CoP2, Ni4P4Sc4 stands out due to its specific elemental composition involving scandium. While many members of this class are extensively documented for their thermoelectric performance, this compound represents a distinct structural configuration that adds to the breadth of the skutterudite landscape.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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