Basic Information
Formula
Fe2Mo
MP-ID
mp-1095682
Elements
2
Sites
12
Density
9.2232
g/cm³
Volume
149.53
ų
Cell a
4.6744
Å
Cell b
4.6744
Å
Cell c
7.9446
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.53
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.08 | 4.0265 | 1.2 | (1,0,-1,0) |
| 22.08 | 4.0265 | 1.2 | (0,1,-1,0) |
| 24.63 | 3.6144 | 2.2 | (1,-1,0,1) |
| 24.79 | 3.5915 | 1.9 | (1,0,-1,1) |
| 24.79 | 3.5915 | 1.9 | (0,1,-1,1) |
| 31.51 | 2.8389 | 2.8 | (1,-1,0,2) |
| 31.64 | 2.8278 | 4.1 | (1,0,-1,2) |
| 31.64 | 2.8278 | 4.1 | (0,1,-1,2) |
| 38.52 | 2.3371 | 46.8 | (2,-1,-1,0) |
| 38.52 | 2.3371 | 46.8 | (1,-2,1,0) |
| 38.84 | 2.3186 | 45.7 | (1,1,-2,0) |
| 40.68 | 2.2179 | 100.0 | (1,-1,0,3) |
| 40.78 | 2.2126 | 95.6 | (1,0,-1,3) |
| 40.78 | 2.2126 | 95.6 | (0,1,-1,3) |
| 44.65 | 2.0294 | 14.9 | (2,-2,0,0) |
| 45.00 | 2.0143 | 92.5 | (2,-1,-1,2) |
| 45.00 | 2.0143 | 92.5 | (1,-2,1,2) |
| 45.03 | 2.0132 | 11.4 | (2,0,-2,0) |
| 45.03 | 2.0132 | 11.4 | (0,2,-2,0) |
| 45.29 | 2.0024 | 90.9 | (1,1,-2,2) |
| 45.68 | 1.9861 | 31.4 | (0,0,0,4) |
| 46.17 | 1.9663 | 68.2 | (2,-2,0,1) |
| 46.54 | 1.9516 | 69.6 | (2,0,-2,1) |
| 46.54 | 1.9516 | 69.6 | (0,2,-2,1) |
Energy Properties
Formation Energy/atom
-0.00190
eV/atom
Energy/atom
-9.26380
eV/atom
Energy above Hull
0.0016
eV/atom
Uncorrected Energy
-18.0915
eV/atom
Volume/atom
12.46
ų
c/a Ratio
1.6996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.1432
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.034400
μB/ų
Elastic Properties
KVRH
229.350
GPa
GVRH
121.212
GPa
Young's Modulus E
309.170
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.892
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.166
Lame λ
148.542
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.911
Family
Fe-based Alloy
Matrix Element
Fe · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095682
Reference Citation
The crystal structure and related material properties of Fe2Mo were obtained from the Materials Project database (MP-ID: mp-1095682, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Fe2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67435820
_cell_length_b 4.67434912
_cell_length_c 7.94457301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.52632847
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2Mo
_chemical_formula_sum 'Fe8 Mo4'
_cell_volume 149.52591537
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.83081455 0.65863512 0.75000000 1.0
Fe Fe1 1 0.82959178 0.17040822 0.75000000 1.0
Fe Fe2 1 0.34136388 0.16918645 0.75000000 1.0
Fe Fe3 1 0.16911700 0.34126988 0.25000000 1.0
Fe Fe4 1 0.17037256 0.82962744 0.25000000 1.0
Fe Fe5 1 0.65873012 0.83088300 0.25000000 1.0
Fe Fe6 1 0.00000185 -0.00000385 0.50003179 1.0
Fe Fe7 1 0.00000185 -0.00000385 -0.00003179 1.0
Mo Mo8 1 0.66474695 0.33525405 0.06816183 1.0
Mo Mo9 1 0.33525525 0.66474475 0.93186109 1.0
Mo Mo10 1 0.33525525 0.66474475 0.56813891 1.0
Mo Mo11 1 0.66474695 0.33525405 0.43183817 1.0
