FeB2
Iron diboride · Iron(II) boride
Iron diboride is a hard, metallic ceramic compound composed of iron and boron. It is primarily studied for its potential as a wear-resistant coating and as a precursor material in the synthesis of advanced boride-based ceramics.
BFe
Overview
Key Properties
Cross-validated computational properties for Iron diboride, 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.
0.52 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
136
4 databases, 24 space groups
Crystallography
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 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.2446 | -7.328 | 5.90 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.55 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.88 |
| Imma (No. 74) | Orthorhombic | — | — | — | 4.97 |
| Imma (No. 74) | Orthorhombic | — | — | — | 5.75 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.41 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.47 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.02 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.07 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 7.31 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.17 |
Uses
Applications
Where Iron diboride is used.
Protective surface coatingsHard materials researchCatalysis studies
Reference
Frequently Asked Questions
Common questions about Iron diboride, answered from cross-validated data.
What is FeB2?
Iron diboride is a hard, metallic ceramic compound composed of iron and boron. It is primarily studied for its potential as a wear-resistant coating and as a precursor material in the synthesis of advanced boride-based ceramics.
More questions
What is FeB2 used for?
Iron diboride (FeB2) is used in protective surface coatings, hard materials research, and catalysis studies.
What is the band gap of FeB2?
Iron diboride (FeB2) has a DFT-computed band gap of 0.52 eV across 136 reported structures.
Is FeB2 a metal, semiconductor, or insulator?
With a band gap up to 0.52 eV it is a semiconductor.
Is FeB2 thermodynamically stable?
Yes — Iron diboride (FeB2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of FeB2?
The lowest-energy reported polymorph of Iron diboride (FeB2) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of FeB2?
The computed density of the ground-state structure of Iron diboride (FeB2) is 5.93 g/cm³.
How many polymorphs of FeB2 are known?
136 structures of FeB2 are reported across 4 databases, spanning 24 distinct space groups.
What elements does FeB2 contain?
Iron diboride (FeB2) contains B and Fe (2 elements).
Where does the data for FeB2 come from?
FeB2 data is cross-referenced from materials_project, mpaloe, jarvis.
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).
Analyze FeB2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →