FeB2
FeB2 is a stable, semiconducting iron boride compound that exhibits a diverse range of structural configurations.
About FeB2
FeB2 is a distinct iron boride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of iron and boron atoms that maintains integrity under standard conditions.
This material is of significant interest in materials science due to its structural complexity, as evidenced by a high volume of reported structural variations across major databases. Its stability and electronic profile make it a compelling subject for researchers investigating the fundamental properties of transition metal borides.
Key Properties
Cross-validated computational properties for FeB2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of FeB2. 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 FeB2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.52 | 0.0000 | -7.572 | 5.93 |
| Pnma (No. 62) | orthorhombic | 0.40 | 0.0000 | -0.274 | — |
| — | — | 0.00 | 0.1958 | -0.055 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.2443 | -0.029 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.2446 | -7.328 | 5.90 |
| — | — | 0.00 | 0.4313 | 0.180 | — |
| — | — | 0.00 | 1.0807 | 0.830 | — |
| — | — | 0.00 | 1.9001 | 1.649 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.56 |
| Cm (No. 8) | monoclinic | — | — | — | 5.07 |
| P1 (No. 1) | triclinic | — | — | — | 5.00 |
| P-1 (No. 2) | triclinic | — | — | — | 6.22 |
Applications
Where FeB2 is used.
Frequently Asked Questions
Common questions about FeB2, answered from cross-validated data.
What is FeB2?
FeB2 is a stable, semiconducting iron boride compound that exhibits a diverse range of structural configurations.
What is FeB2 used for?
What is the band gap of FeB2?
Is FeB2 a metal, semiconductor, or insulator?
Is FeB2 thermodynamically stable?
What is the crystal structure of FeB2?
How many polymorphs of FeB2 are known?
What elements does FeB2 contain?
Where does the data for FeB2 come from?
How It Compares
As a thermodynamically stable semiconducting boride, FeB2 serves as a foundational reference point for understanding the phase space of iron-boron systems. It stands as a well-defined structural candidate within the broader family of transition metal borides, providing a stable baseline for comparative studies of electronic and mechanical behavior in similar binary compounds.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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