Fe2Mo
dimolybdenum iron, iron molybdenum intermetallic
This compound is a metallic phase formed between iron and molybdenum. It is primarily studied for its structural properties and its role in the development of specialized high-strength alloys.
FeMo
Overview
Key Properties
Cross-validated computational properties for Fe2Mo, 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.
Metallic / not reported
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.
0.002 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
32
4 databases, 9 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0016 | -9.264 | 9.22 |
| P1 (No. 1) | Triclinic | — | — | — | 4.16 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.87 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.50 |
| Cc (No. 9) | Monoclinic | — | — | — | 8.58 |
| C2/c (No. 15) | Monoclinic | — | — | — | 9.93 |
| Cc (No. 9) | Monoclinic | — | — | — | 5.77 |
| P1 (No. 1) | Triclinic | — | — | — | 8.50 |
| P1 (No. 1) | Triclinic | — | — | — | 10.61 |
| P1 (No. 1) | Triclinic | — | — | — | 3.71 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.61 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 8.82 |
Uses
Applications
Where Fe2Mo is used.
metallurgical researchalloy developmentmaterials science studies
Reference
Frequently Asked Questions
Common questions about Fe2Mo, answered from cross-validated data.
What is Fe2Mo?
This compound is a metallic phase formed between iron and molybdenum. It is primarily studied for its structural properties and its role in the development of specialized high-strength alloys.
More questions
What is Fe2Mo used for?
Fe2Mo is used in metallurgical research, alloy development, and materials science studies.
What is the band gap of Fe2Mo?
Fe2Mo is computed to be metallic (no band gap) in the reported DFT structures.
Is Fe2Mo a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Fe2Mo thermodynamically stable?
Fe2Mo has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
What is the crystal structure of Fe2Mo?
The lowest-energy reported polymorph of Fe2Mo is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Fe2Mo?
The computed density of the ground-state structure of Fe2Mo is 9.22 g/cm³.
How many polymorphs of Fe2Mo are known?
32 structures of Fe2Mo are reported across 4 databases, spanning 9 distinct space groups.
What elements does Fe2Mo contain?
Fe2Mo contains Fe and Mo (2 elements).
Where does the data for Fe2Mo come from?
Fe2Mo data is cross-referenced from materials_project, mpaloe, jarvis, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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