FeNi2

Traditional Materials TRA

MP-ID: mp-1072076 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

FeNi2

MP-ID

mp-1072076

Elements

Sites

Density

8.1886

g/cm³

Volume

70.26

Å³

Cell a

4.6317

Cell b

4.6317

Cell c

4.6317

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 10)

2θ	d (Å)	I	hkl
23.52	3.7817	9.9	(1,1,1)
38.89	2.3158	25.2	(2,1,1)
45.95	1.9750	100.0	(2,2,1)
48.12	1.8909	43.1	(2,2,2)
56.17	1.6375	6.0	(2,2,0)
61.73	1.5027	2.0	(3,2,2)
70.42	1.3371	7.5	(3,3,2)
75.40	1.2606	27.0	(3,3,3)
83.48	1.1579	23.9	(4,2,2)
88.26	1.1072	1.4	(4,3,2)

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Energy Properties

Formation Energy/atom

0.10360

eV/atom

Energy/atom

-6.57317

eV/atom

Energy above Hull

0.1858

eV/atom

Uncorrected Energy

-6.5732

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.112420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.709

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjahr aaaduswl aaadymdp aaaeskym aaafbrdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072076

Reference Citation

The crystal structure and related material properties of FeNi2 were obtained from the Materials Project database (MP-ID: mp-1072076, 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_FeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63166114
_cell_length_b   4.63166114
_cell_length_c   4.63166114
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi2
_chemical_formula_sum   'Fe2 Ni4'
_cell_volume   70.25792782
_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  0.25000000  0.25000000  0.25000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.62500000  0.62500000  0.12500000  1.0
  Ni  Ni3  1  0.62500000  0.12500000  0.62500000  1.0
  Ni  Ni4  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni5  1  0.62500000  0.62500000  0.62500000  1.0

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