Basic Information
Formula
Fe3Ni
MP-ID
mp-1007853
Elements
2
Sites
4
Density
8.0908
g/cm³
Volume
46.43
ų
Cell a
4.0343
Å
Cell b
4.0343
Å
Cell c
4.0343
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 3)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.94 | 2.0172 | 100.0 | (2,1,1) |
| 65.43 | 1.4264 | 14.7 | (2,2,0) |
| 82.90 | 1.1646 | 28.7 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.02549
eV/atom
Energy/atom
-7.77206
eV/atom
Energy above Hull
0.0591
eV/atom
Uncorrected Energy
-7.7721
eV/atom
Volume/atom
11.61
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.5136
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.183360
μB/ų
Elastic Properties
KVRH
179.994
GPa
GVRH
72.293
GPa
Young's Modulus E
191.271
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.490
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.851
Lame λ
131.799
GPa
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
0.892
Family
Fe-based Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007853
Reference Citation
The crystal structure and related material properties of Fe3Ni were obtained from the Materials Project database (MP-ID: mp-1007853, 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_Fe3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03433976
_cell_length_b 4.03433976
_cell_length_c 4.03433976
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Ni
_chemical_formula_sum 'Fe3 Ni1'
_cell_volume 46.43039865
_cell_formula_units_Z 1
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 0.75000000 0.75000000 0.75000000 1.0
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
