FeNi3

传统材料 TRA

MP-ID: mp-1007854 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

FeNi3

MP-ID

mp-1007854

Elements

Sites

Density

8.8630

g/cm³

Volume

43.45

Å³

Cell a

3.9462

Cell b

3.9462

Cell c

3.9462

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-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 3)

2θ	d (Å)	I	hkl
46.00	1.9731	100.0	(2,1,1)
67.09	1.3952	14.7	(2,2,0)
85.18	1.1392	29.1	(3,3,2)

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Energy Properties

Formation Energy/atom

0.04975

eV/atom

Energy/atom

-6.40286

eV/atom

Energy above Hull

0.1395

eV/atom

Uncorrected Energy

-12.5759

eV/atom

Volume/atom

10.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7212

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.108650

μB/Å³

Elastic Properties

K_VRH

189.838

GPa

G_VRH

-10.601

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-17.908

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-8.910

Lame λ

196.905

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

Score

0.758

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Related Tasks

Related computation task IDs (5)

aaacipwg aaadupvv aaaetrjj aaafsies aaagjcra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007854

Reference Citation

The crystal structure and related material properties of FeNi3 were obtained from the Materials Project database (MP-ID: mp-1007854, 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

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Raw CIF Data

# generated using pymatgen
data_FeNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94617891
_cell_length_b   3.94617891
_cell_length_c   3.94617891
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi3
_chemical_formula_sum   'Fe1 Ni3'
_cell_volume   43.45255492
_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  0.75000000  0.75000000  0.75000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0

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