As4K4Ni2
As4K4Ni2 is a stable, semimetallic arsenide compound belonging to the skutterudite-related class of thermoelectric materials.
About As4K4Ni2
As4K4Ni2 is a structurally distinct member of the skutterudite-related family of materials. Characterized by its near-zero-gap electronic structure, this compound exhibits semimetallic behavior that is of significant interest for fundamental condensed matter studies and potential energy conversion applications.
As a thermodynamically stable phase located on the convex hull, As4K4Ni2 represents a robust material system. Its presence in multiple structural databases underscores its importance as a well-defined crystalline compound within the broader class of pnictide-based thermoelectric materials.
Key Properties
Cross-validated computational properties for As4K4Ni2, 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 As4K4Ni2, 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 | 0.08 | 0.0000 | -3.884 | 3.62 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 3.15 |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | 2.27 |
Applications
Where As4K4Ni2 is used.
Frequently Asked Questions
Common questions about As4K4Ni2, answered from cross-validated data.
What is As4K4Ni2?
As4K4Ni2 is a stable, semimetallic arsenide compound belonging to the skutterudite-related class of thermoelectric materials.
What is As4K4Ni2 used for?
What is the band gap of As4K4Ni2?
Is As4K4Ni2 a metal, semiconductor, or insulator?
Is As4K4Ni2 thermodynamically stable?
What is the crystal structure of As4K4Ni2?
What is the density of As4K4Ni2?
How many polymorphs of As4K4Ni2 are known?
What elements does As4K4Ni2 contain?
Where does the data for As4K4Ni2 come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the diverse group of skutterudite-related pnictides, As4K4Ni2 stands out for its unique stoichiometry compared to more conventional binary phosphides like NiP2 or FeP. While many members of this class are investigated for their semiconducting properties, the semimetallic nature of this potassium-containing arsenide provides a distinct electronic profile that differentiates it from the more widely studied transition metal phosphides like NiP or FeP2.
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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