Fe2NiP
Fe2NiP is a thermodynamically stable, metallic transition metal phosphide frequently studied for its structural complexity and electronic properties.
About Fe2NiP
Fe2NiP is a metallic phosphide that sits firmly on the thermodynamic convex hull, indicating robust structural stability. As a member of the skutterudite-related family, its electronic character is defined by a lack of a band gap, positioning it as a conductive material of interest for fundamental solid-state physics studies.
Its significance lies in the complex structural chemistry of transition metal phosphides. With numerous reported structures across multiple databases, it represents a well-documented phase that serves as a benchmark for understanding atomic arrangements in metal-rich pnictide systems.
Key Properties
Cross-validated computational properties for Fe2NiP, 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.
Reported Structures
Lowest-energy structures reported for Fe2NiP, 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. |
|---|---|---|---|---|---|
| I-4 (No. 82) | tetragonal | 0.00 | 0.0000 | -7.417 | 7.53 |
| I-4 (No. 82) | tetragonal | 0.00 | 0.0438 | -7.373 | 7.44 |
| I-4 (No. 82) | — | — | — | — | — |
| — | — | — | — | — | 7.39 |
| — | — | — | — | — | 7.39 |
| I-4 (No. 82) | Tetragonal | — | — | — | 7.44 |
| I-4 (No. 82) | Tetragonal | — | — | — | 7.42 |
| I-4 (No. 82) | Tetragonal | — | — | — | 7.42 |
| I-4 (No. 82) | Tetragonal | — | — | — | 7.61 |
| I-4 (No. 82) | Tetragonal | — | — | — | 7.50 |
| I-4 (No. 82) | Tetragonal | — | — | — | 7.50 |
| — | — | — | — | — | 7.39 |
Applications
Where Fe2NiP is used.
Frequently Asked Questions
Common questions about Fe2NiP, answered from cross-validated data.
What is Fe2NiP?
Fe2NiP is a thermodynamically stable, metallic transition metal phosphide frequently studied for its structural complexity and electronic properties.
What is Fe2NiP used for?
What is the band gap of Fe2NiP?
Is Fe2NiP a metal, semiconductor, or insulator?
Is Fe2NiP thermodynamically stable?
What is the crystal structure of Fe2NiP?
What is the density of Fe2NiP?
How many polymorphs of Fe2NiP are known?
What elements does Fe2NiP contain?
Where does the data for Fe2NiP come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader family of phosphides like FeP, NiP, and Ni2P, Fe2NiP distinguishes itself through its specific stoichiometry and metallic nature. While siblings such as FeP2 or NiP2 often exhibit distinct semiconducting or insulating behaviors, Fe2NiP maintains a metallic character that differentiates its electronic utility from the more insulating members of the group.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- alexandria — Data from alexandria.
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