Fe3Ni

传统材料 TRA

MP-ID: mp-1007862 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Fe3Ni

MP-ID

mp-1007862

Elements

Sites

Density

8.0929

g/cm³

Volume

46.42

Å³

Cell a

4.4876

Cell b

4.4876

Cell c

4.4876

α Angle

133.72

β Angle

133.72

γ Angle

67.53

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 6)

2θ	d (Å)	I	hkl
43.65	2.0735	100.0	(2,0,-1)
48.82	1.8653	17.6	(2,2,-2)
51.84	1.7637	29.0	(1,-1,1)
73.96	1.2815	18.2	(3,1,-3)
76.36	1.2471	8.3	(2,-2,0)
87.69	1.1129	11.4	(3,3,-4)

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Energy Properties

Formation Energy/atom

0.04276

eV/atom

Energy/atom

-7.75479

eV/atom

Energy above Hull

0.0764

eV/atom

Uncorrected Energy

-7.7548

eV/atom

Volume/atom

11.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1736

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.176080

μB/Å³

Elastic Properties

Elastic data not available

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

Score

0.880

Family

Fe-based Alloy

Matrix Element

Fe · 0.750

Related Tasks

Related computation task IDs (5)

aaaciskf aaadwmth aaadydsw aaaettds aaafrwvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007862

Reference Citation

The crystal structure and related material properties of Fe3Ni were obtained from the Materials Project database (MP-ID: mp-1007862, 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_Fe3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48763143
_cell_length_b   4.48763143
_cell_length_c   4.48763143
_cell_angle_alpha   133.71554879
_cell_angle_beta   133.71554879
_cell_angle_gamma   67.53263340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ni
_chemical_formula_sum   'Fe3 Ni1'
_cell_volume   46.41873210
_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  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe1  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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