Fe3W
Traditional Materials TRAMP-ID: mp-1184280 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Fe3W
MP-ID
mp-1184280
Elements
2
Sites
8
Density
12.3676
g/cm³
Volume
94.35
ų
Cell a
5.1306
Å
Cell b
5.1306
Å
Cell c
4.1391
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.98 | 4.4432 | 12.9 | (1,0,-1,0) |
| 29.49 | 3.0286 | 43.4 | (1,0,-1,1) |
| 34.98 | 2.5653 | 17.5 | (2,-1,-1,0) |
| 40.61 | 2.2216 | 24.7 | (2,0,-2,0) |
| 43.74 | 2.0696 | 26.6 | (0,0,0,2) |
| 46.39 | 1.9575 | 100.0 | (2,0,-2,1) |
| 48.53 | 1.8760 | 2.8 | (1,0,-1,2) |
| 54.65 | 1.6794 | 3.9 | (3,-1,-2,0) |
| 57.19 | 1.6107 | 9.2 | (2,-1,-1,2) |
| 59.39 | 1.5562 | 10.7 | (3,-1,-2,1) |
| 61.21 | 1.5143 | 14.1 | (2,0,-2,2) |
| 62.73 | 1.4811 | 3.5 | (3,0,-3,0) |
| 71.62 | 1.3176 | 3.9 | (1,0,-1,3) |
| 72.48 | 1.3040 | 3.4 | (3,-1,-2,2) |
| 73.89 | 1.2826 | 15.7 | (4,-2,-2,0) |
| 79.60 | 1.2044 | 3.7 | (3,0,-3,2) |
| 81.49 | 1.1811 | 5.8 | (4,-1,-3,1) |
| 82.26 | 1.1721 | 5.9 | (2,-2,0,3) |
| 82.26 | 1.1721 | 11.8 | (2,0,-2,3) |
| 87.90 | 1.1108 | 2.5 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.06944
eV/atom
Energy/atom
-9.52261
eV/atom
Energy above Hull
0.0869
eV/atom
Uncorrected Energy
-9.5226
eV/atom
Volume/atom
11.79
ų
c/a Ratio
0.8068
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.7355
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.028990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.873
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184280
Reference Citation
The crystal structure and related material properties of Fe3W were obtained from the Materials Project database (MP-ID: mp-1184280, 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_Fe3W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13055615
_cell_length_b 5.13055615
_cell_length_c 4.13909200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000188
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3W
_chemical_formula_sum 'Fe6 W2'
_cell_volume 94.35492904
_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 0.16104300 0.32208600 0.25000000 1.0
Fe Fe1 1 0.67791400 0.83895700 0.25000000 1.0
Fe Fe2 1 0.16104300 0.83895700 0.25000000 1.0
Fe Fe3 1 0.83895700 0.67791400 0.75000000 1.0
Fe Fe4 1 0.32208600 0.16104300 0.75000000 1.0
Fe Fe5 1 0.83895700 0.16104300 0.75000000 1.0
W W6 1 0.33333300 0.66666700 0.75000000 1.0
W W7 1 0.66666700 0.33333300 0.25000000 1.0
