FePS
FePS is a thermodynamically stable semiconducting ternary compound consisting of iron, phosphorus, and sulfur.
About FePS
FePS is a ternary compound composed of iron, phosphorus, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust material configuration that has garnered interest for its structural integrity and predictable formation behavior.
This material exhibits semiconducting electronic characteristics, making it a subject of interest for fundamental studies in solid-state physics. With multiple reported structures across various databases, it serves as an important entry point for researchers investigating the interplay between transition metals and chalcogenide-pnictide frameworks.
Key Properties
Cross-validated computational properties for FePS, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FePS. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for FePS, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.81 | 0.0000 | -0.636 | — |
| P21/c (No. 14) | monoclinic | 0.51 | 0.0000 | -6.707 | 5.07 |
| — | — | 0.00 | 0.0267 | -0.676 | — |
| — | — | 0.00 | 0.0322 | -0.670 | — |
| — | — | 0.00 | 0.0718 | -0.631 | — |
| — | — | 0.00 | 0.4574 | -0.245 | — |
| — | — | 0.00 | 1.1468 | 0.444 | — |
| — | — | 0.00 | 1.2046 | 0.502 | — |
| Pm (No. 6) | monoclinic | — | — | — | 3.92 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 5.13 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 4.80 |
Applications
Where FePS is used.
Frequently Asked Questions
Common questions about FePS, answered from cross-validated data.
What is FePS?
FePS is a thermodynamically stable semiconducting ternary compound consisting of iron, phosphorus, and sulfur.
What is FePS used for?
What is the band gap of FePS?
Is FePS a metal, semiconductor, or insulator?
Is FePS thermodynamically stable?
What is the crystal structure of FePS?
How many polymorphs of FePS are known?
What elements does FePS contain?
Where does the data for FePS come from?
How It Compares
As a distinct ternary phase, FePS occupies a unique position in materials science, serving as a foundational reference point for studying iron-based pnictide-chalcogenide systems. Its thermodynamic stability distinguishes it as a reliable candidate for experimental synthesis compared to more metastable or exotic phases within similar chemical families.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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