Fe2Ni

Traditional Materials TRA

MP-ID: mp-1077745 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Fe2Ni

MP-ID

mp-1077745

Elements

Sites

Density

8.1352

g/cm³

Volume

69.56

Å³

Cell a

4.6162

Cell b

4.6162

Cell c

4.6162

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
23.60	3.7691	3.5	(1,1,1)
39.02	2.3081	32.0	(2,1,1)
46.12	1.9684	100.0	(2,2,1)
48.29	1.8846	36.1	(2,2,2)
56.37	1.6321	3.2	(2,2,0)
70.69	1.3326	9.8	(3,3,2)
75.70	1.2564	26.9	(3,3,3)
83.83	1.1541	23.0	(4,2,2)

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Energy Properties

Formation Energy/atom

0.17856

eV/atom

Energy/atom

-7.39483

eV/atom

Energy above Hull

0.2234

eV/atom

Uncorrected Energy

-7.3948

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8829

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.142080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.764

Family

Fe-based Alloy

Matrix Element

Fe · 0.667

Related Tasks

Related computation task IDs (5)

aaadbgnv aaadnxrp aaadwbja aaaeteqs aaafxelx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077745

Reference Citation

The crystal structure and related material properties of Fe2Ni were obtained from the Materials Project database (MP-ID: mp-1077745, 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…

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Raw CIF Data

# generated using pymatgen
data_Fe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61619530
_cell_length_b   4.61619530
_cell_length_c   4.61619530
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2Ni
_chemical_formula_sum   'Fe4 Ni2'
_cell_volume   69.55646876
_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  0.62500000  0.62500000  0.12500000  1.0
  Fe  Fe1  1  0.62500000  0.12500000  0.62500000  1.0
  Fe  Fe2  1  0.12500000  0.62500000  0.62500000  1.0
  Fe  Fe3  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni4  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.00000000  1.0

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