LiFeP
LiFeP is a thermodynamically stable, semimetallic phosphide compound investigated for its potential in thermoelectric applications.
About LiFeP
LiFeP is a thermodynamically stable compound that sits directly on the convex hull, indicating robust structural integrity. As a member of the skutterudite-related family, it exhibits a near-zero-gap electronic character, positioning it as a semimetallic material with unique charge carrier dynamics. Its structural stability makes it a compelling subject for fundamental research into thermoelectric energy conversion.
This material is primarily studied for its potential in high-efficiency thermal management and power generation systems. By leveraging its specific electronic structure, researchers aim to optimize its performance for solid-state cooling or waste-heat recovery, where maintaining stability under varying thermal conditions is critical.
Key Properties
Cross-validated computational properties for LiFeP, aggregated across 4 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 LiFeP, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0000 | -5.917 | 3.97 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0261 | -6.540 | 4.05 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0910 | -5.826 | 3.97 |
| I4mm (No. 107) | tetragonal | 0.03 | 0.3143 | -5.602 | 4.63 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.09 |
| Cmcm (No. 63) | — | — | — | — | — |
| P4mm (No. 99) | Tetragonal | — | — | — | 3.03 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.05 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.12 |
| No. 0 | unknown | — | — | — | 1.90 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 3.09 |
| I4mm (No. 107) | — | — | — | — | — |
Applications
Where LiFeP is used.
Frequently Asked Questions
Common questions about LiFeP, answered from cross-validated data.
What is LiFeP?
LiFeP is a thermodynamically stable, semimetallic phosphide compound investigated for its potential in thermoelectric applications.
What is LiFeP used for?
What is the band gap of LiFeP?
Is LiFeP a metal, semiconductor, or insulator?
Is LiFeP thermodynamically stable?
What is the crystal structure of LiFeP?
What is the density of LiFeP?
How many polymorphs of LiFeP are known?
What elements does LiFeP contain?
Where does the data for LiFeP come from?
How It Compares
Within the skutterudite thermoelectrics class.
Within the broader family of phosphide-based skutterudites and related structures, LiFeP distinguishes itself through its specific lithium-iron-phosphorus stoichiometry. While compounds like FeP and FeP2 are well-characterized for their magnetic and electronic properties, LiFeP offers a distinct structural configuration that influences its semimetallic nature, providing a different electronic landscape compared to the more common binary phosphides 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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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