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Fe3NiN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-567703 · Space group: Pm-3m (#221)

Basic Information

Formula
Fe3NiN
MP-ID
mp-567703
Elements
3
Sites
5
Density
7.4210
g/cm³
Volume
53.76
ų
Cell a
3.7740
Å
Cell b
3.7740
Å
Cell c
3.7740
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 5)
2θd (Å)Ihkl
33.58 2.6687 2.1 (1,1,0)
41.44 2.1790 100.0 (1,1,1)
48.23 1.8870 57.5 (2,0,0)
70.59 1.3343 32.7 (2,2,0)
85.29 1.1379 32.0 (3,1,1)
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Energy Properties

Formation Energy/atom
-0.12639
eV/atom
Energy/atom
-8.03209
eV/atom
Energy above Hull
0.0264
eV/atom
Uncorrected Energy
-7.9599
eV/atom
Volume/atom
10.75
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0132
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.149070
μB/ų

Elastic Properties

KVRH
203.967
GPa
GVRH
86.951
GPa
Young's Modulus E
228.398
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.346
Vickers Hardness Est.
7.052
GPa
Ductility
Brittle
Anisotropy
0.337
Lame λ
146.000
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.6150
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.517%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4770
smaller = more stable mixing
VEC
7.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.560
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.767
Family
Fe-based Alloy
Matrix Element
Fe · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3370
Homogeneous Poisson ν
0.3130
Debye Temperature
516.5
K
Sound Velocity
3,829.9
m/s
Homogeneity
0.3130

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-567703
Reference Citation

The crystal structure and related material properties of Fe3NiN were obtained from the Materials Project database (MP-ID: mp-567703, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe3NiN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77404400
_cell_length_b   3.77404400
_cell_length_c   3.77404400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3NiN
_chemical_formula_sum   'Fe3 Ni1 N1'
_cell_volume   53.75524893
_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  0.50000000  0.50000000  1.0
  Fe  Fe1  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0
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