FeN
FeN is a thermodynamically stable, metallic iron nitride compound characterized by its significant structural diversity.
About FeN
FeN is a metallic iron nitride compound that occupies a distinct position as a thermodynamically stable phase on the convex hull. Its electronic character is defined by its metallic nature, lacking a band gap, which distinguishes it from many insulating or semiconducting nitrides.
Due to its high structural diversity, with a vast number of reported configurations across major databases, FeN remains a subject of significant interest for researchers investigating iron-nitrogen systems. Its stability suggests potential for synthesis and utility in specialized metallurgical and catalytic applications.
Key Properties
Cross-validated computational properties for FeN, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeN. 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 FeN, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.00 | 0.0000 | -0.298 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.0000 | -8.718 | 6.27 |
| — | — | 0.00 | 0.0001 | -0.229 | — |
| — | — | 0.00 | 0.1110 | -0.118 | — |
| — | — | 0.00 | 0.1872 | -0.042 | — |
| — | — | 0.00 | 0.1873 | -0.042 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.1895 | -8.528 | 7.14 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2005 | -0.098 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2005 | -0.098 | — |
| — | — | 0.00 | 0.3155 | 0.087 | — |
| — | — | 0.00 | 0.3805 | 0.152 | — |
| — | — | 0.00 | 0.3835 | 0.155 | — |
Applications
Where FeN is used.
Frequently Asked Questions
Common questions about FeN, answered from cross-validated data.
What is FeN?
FeN is a thermodynamically stable, metallic iron nitride compound characterized by its significant structural diversity.
What is FeN used for?
What is the band gap of FeN?
Is FeN a metal, semiconductor, or insulator?
Is FeN thermodynamically stable?
What is the crystal structure of FeN?
What is the density of FeN?
How many polymorphs of FeN are known?
What elements does FeN contain?
Where does the data for FeN come from?
How It Compares
As a thermodynamically stable metallic phase, FeN serves as a fundamental reference point for iron-nitrogen chemistry, representing a robust structural arrangement within the broader landscape of transition metal nitrides.
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)
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