Basic Information
Formula
FeNi3
MP-ID
mp-1007855
Elements
2
Sites
4
Density
8.7121
g/cm³
Volume
44.21
ų
Cell a
4.3328
Å
Cell b
4.3328
Å
Cell c
4.3328
Å
α Angle
131.86
°
β Angle
131.86
°
γ Angle
70.44
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.38 | 2.0414 | 100.0 | (1,1,0) |
| 51.65 | 1.7698 | 15.5 | (2,2,-2) |
| 51.74 | 1.7670 | 30.8 | (1,-1,1) |
| 76.12 | 1.2504 | 17.7 | (3,1,-1) |
| 76.20 | 1.2494 | 8.8 | (0,0,2) |
Energy Properties
Formation Energy/atom
-0.07273
eV/atom
Energy/atom
-6.52533
eV/atom
Energy above Hull
0.0170
eV/atom
Uncorrected Energy
-6.5253
eV/atom
Volume/atom
11.05
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
4.4393
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.100420
μB/ų
Elastic Properties
KVRH
193.048
GPa
GVRH
95.457
GPa
Young's Modulus E
245.849
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.022
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.847
Lame λ
129.410
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.840
Family
Ni-based Alloy
Matrix Element
Ni · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007855
Reference Citation
The crystal structure and related material properties of FeNi3 were obtained from the Materials Project database (MP-ID: mp-1007855, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_FeNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33279830
_cell_length_b 4.33279830
_cell_length_c 4.33279830
_cell_angle_alpha 131.86473251
_cell_angle_beta 131.86473251
_cell_angle_gamma 70.44275125
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNi3
_chemical_formula_sum 'Fe1 Ni3'
_cell_volume 44.20546592
_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 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1.0
