Fe2Mo
Fe2Mo is a metallic iron-molybdenum intermetallic compound that is likely synthesizable due to its favorable thermodynamic stability.
About Fe2Mo
Fe2Mo is a metallic intermetallic compound composed of iron and molybdenum. Its electronic structure is characterized by a lack of a band gap, consistent with its metallic nature and the strong orbital hybridization between the transition metal components.
This material is considered to be near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. With numerous reported structures documented in materials databases, it serves as a significant reference point for understanding phase stability in binary iron-molybdenum systems.
Key Properties
Cross-validated computational properties for Fe2Mo, 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 Fe2Mo. 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 Fe2Mo, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.006 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.036 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.036 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.036 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0016 | -9.264 | 9.22 |
| — | — | 0.00 | 0.0262 | 0.020 | — |
| — | — | 0.00 | 1.2373 | 1.231 | — |
| — | — | 0.00 | 3.0712 | 3.065 | — |
| Cc (No. 9) | monoclinic | — | — | — | 8.58 |
| Cm (No. 8) | monoclinic | — | — | — | 4.24 |
| Cm (No. 8) | monoclinic | — | — | — | 4.52 |
| Cm (No. 8) | monoclinic | — | — | — | 3.38 |
Applications
Where Fe2Mo is used.
Frequently Asked Questions
Common questions about Fe2Mo, answered from cross-validated data.
What is Fe2Mo?
Fe2Mo is a metallic iron-molybdenum intermetallic compound that is likely synthesizable due to its favorable thermodynamic stability.
What is Fe2Mo used for?
What is the band gap of Fe2Mo?
Is Fe2Mo a metal, semiconductor, or insulator?
Is Fe2Mo thermodynamically stable?
What is the crystal structure of Fe2Mo?
How many polymorphs of Fe2Mo are known?
What elements does Fe2Mo contain?
Where does the data for Fe2Mo come from?
How It Compares
As a binary intermetallic, Fe2Mo represents a distinct phase within the iron-molybdenum system, serving as a critical example of how transition metal combinations can achieve stable, metallic crystalline arrangements.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Fe2Mo in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →