FeNi3

Traditional Materials TRA

MP-ID: mp-1079337 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

FeNi3

MP-ID

mp-1079337

Elements

Sites

Density

8.9117

g/cm³

Volume

86.43

Å³

Cell a

4.0332

Cell b

4.3129

Cell c

4.9687

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
41.89	2.1565	27.2	(0,2,0)
41.97	2.1527	23.5	(0,1,-2)
41.97	2.1527	23.5	(0,1,2)
44.95	2.0166	80.1	(2,0,0)
47.83	1.9017	95.7	(1,2,0)
47.90	1.8992	100.0	(1,1,-2)
47.90	1.8991	100.0	(1,1,2)
63.12	1.4729	14.7	(2,2,0)
63.18	1.4717	12.7	(2,1,-2)
63.18	1.4717	12.7	(2,1,2)
76.57	1.2443	14.5	(0,3,-2)
76.57	1.2443	14.5	(0,3,2)
76.72	1.2422	14.4	(0,0,4)
85.02	1.1409	15.8	(3,2,0)
85.07	1.1403	16.6	(3,1,-2)
85.07	1.1403	16.6	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.05446

eV/atom

Energy/atom

-6.50707

eV/atom

Energy above Hull

0.0353

eV/atom

Uncorrected Energy

-12.6801

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.2319

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.1501

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.117440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.828

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaadopnl aaadwfxb aaaemsgk aaaesqav aaafblyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079337

Reference Citation

The crystal structure and related material properties of FeNi3 were obtained from the Materials Project database (MP-ID: mp-1079337, 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_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03321986
_cell_length_b   4.31292821
_cell_length_c   4.96867620
_cell_angle_alpha   90.00008499
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi3
_chemical_formula_sum   'Fe2 Ni6'
_cell_volume   86.43006144
_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  0.50000000  0.33274881  0.49996651  1.0
  Fe  Fe1  1  0.00000000  0.66725796  0.00003326  1.0
  Ni  Ni2  1  0.00000000  0.67233105  0.49995637  1.0
  Ni  Ni3  1  0.50000000  0.32763914  0.00004412  1.0
  Ni  Ni4  1  0.50000000  0.83213851  0.74651633  1.0
  Ni  Ni5  1  -0.00000000  0.16786318  0.24666503  1.0
  Ni  Ni6  1  -0.00000000  0.16787361  0.75333525  1.0
  Ni  Ni7  1  0.50000000  0.83214873  0.25348314  1.0

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