K2NiP2
K2NiP2 is a stable, semiconducting ternary phosphide belonging to the skutterudite class of materials.
About K2NiP2
K2NiP2 is a semiconducting member of the skutterudite family, characterized by its position on the thermodynamic convex hull. Its stable structural configuration makes it a subject of interest for researchers investigating the relationship between atomic arrangement and electronic behavior in complex phosphides.
As a material within the skutterudite class, it is primarily studied for its potential in thermoelectric applications. Its electronic nature and structural stability suggest it could play a role in the development of efficient energy harvesting technologies that rely on solid-state thermal-to-electric conversion.
Key Properties
Cross-validated computational properties for K2NiP2, 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 K2NiP2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.64 | 0.0000 | -8.973 | 2.71 |
| — | — | — | — | — | 2.96 |
| — | — | — | — | — | 2.96 |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where K2NiP2 is used.
Frequently Asked Questions
Common questions about K2NiP2, answered from cross-validated data.
What is K2NiP2?
K2NiP2 is a stable, semiconducting ternary phosphide belonging to the skutterudite class of materials.
What is K2NiP2 used for?
What is the band gap of K2NiP2?
Is K2NiP2 a metal, semiconductor, or insulator?
Is K2NiP2 thermodynamically stable?
What is the crystal structure of K2NiP2?
What is the density of K2NiP2?
How many polymorphs of K2NiP2 are known?
What elements does K2NiP2 contain?
Where does the data for K2NiP2 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of skutterudite-related phosphides, K2NiP2 distinguishes itself through its specific stoichiometry compared to binary compounds like NiP2 or FeP2. While many members of this class are binary transition metal phosphides, the inclusion of potassium in K2NiP2 alters the electronic landscape, offering a different pathway for optimizing charge transport compared to siblings like NiP or CoP2.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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