Fe3Mo
传统材料 TRAMP-ID: mp-985475 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Fe3Mo
MP-ID
mp-985475
Elements
2
Sites
8
Density
9.3468
g/cm³
Volume
93.62
ų
Cell a
5.1290
Å
Cell b
5.1290
Å
Cell c
4.1092
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.99 | 4.4418 | 1.7 | (1,0,-1,0) |
| 29.62 | 3.0164 | 4.6 | (1,-1,0,1) |
| 29.62 | 3.0164 | 9.2 | (1,0,-1,1) |
| 34.99 | 2.5645 | 3.2 | (2,-1,-1,0) |
| 34.99 | 2.5645 | 1.6 | (1,1,-2,0) |
| 40.62 | 2.2209 | 12.6 | (2,-2,0,0) |
| 40.62 | 2.2209 | 25.1 | (2,0,-2,0) |
| 44.07 | 2.0546 | 39.6 | (0,0,0,2) |
| 46.48 | 1.9538 | 50.0 | (2,-2,0,1) |
| 46.48 | 1.9538 | 100.0 | (2,0,-2,1) |
| 54.67 | 1.6789 | 1.3 | (3,-1,-2,0) |
| 57.47 | 1.6035 | 1.6 | (2,-1,-1,2) |
| 59.48 | 1.5542 | 1.2 | (3,-1,-2,1) |
| 61.48 | 1.5082 | 20.4 | (2,0,-2,2) |
| 72.17 | 1.3089 | 1.2 | (1,0,-1,3) |
| 72.74 | 1.3000 | 1.7 | (3,-1,-2,2) |
| 73.92 | 1.2823 | 15.1 | (4,-2,-2,0) |
| 73.92 | 1.2823 | 7.6 | (2,2,-4,0) |
| 81.58 | 1.1801 | 1.3 | (4,-1,-3,1) |
| 82.79 | 1.1659 | 25.3 | (2,0,-2,3) |
| 87.93 | 1.1105 | 1.2 | (4,-4,0,0) |
| 87.93 | 1.1105 | 2.4 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.08149
eV/atom
Energy/atom
-8.98244
eV/atom
Energy above Hull
0.0842
eV/atom
Uncorrected Energy
-8.9824
eV/atom
Volume/atom
11.70
ų
c/a Ratio
0.8012
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.6543
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.028350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.875
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985475
Reference Citation
The crystal structure and related material properties of Fe3Mo were obtained from the Materials Project database (MP-ID: mp-985475, 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_Fe3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12898449
_cell_length_b 5.12898449
_cell_length_c 4.10924400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000626
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Mo
_chemical_formula_sum 'Fe6 Mo2'
_cell_volume 93.61712608
_cell_formula_units_Z 2
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 0.83920400 0.16079600 0.75000000 1.0
Fe Fe1 1 0.32159200 0.16079600 0.75000000 1.0
Fe Fe2 1 0.83920400 0.67840800 0.75000000 1.0
Fe Fe3 1 0.16079600 0.83920400 0.25000000 1.0
Fe Fe4 1 0.67840800 0.83920400 0.25000000 1.0
Fe Fe5 1 0.16079600 0.32159200 0.25000000 1.0
Mo Mo6 1 0.66666700 0.33333300 0.25000000 1.0
Mo Mo7 1 0.33333300 0.66666700 0.75000000 1.0
