FeNiMo
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631256 · Space group: F-43m (#216)
Basic Information
Formula
FeNiMo
MP-ID
mp-631256
Elements
3
Sites
3
Density
8.0518
g/cm³
Volume
43.41
ų
Cell a
3.9448
Å
Cell b
3.9448
Å
Cell c
3.9448
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.70 | 3.2209 | 26.0 | (1,1,1) |
| 32.09 | 2.7894 | 31.1 | (1,1,0) |
| 46.02 | 1.9724 | 100.0 | (2,1,1) |
| 54.56 | 1.6821 | 10.7 | (2,1,0) |
| 57.20 | 1.6105 | 7.6 | (2,2,2) |
| 67.11 | 1.3947 | 15.1 | (2,2,0) |
| 74.08 | 1.2799 | 4.2 | (3,1,1) |
| 76.34 | 1.2475 | 9.8 | (3,2,1) |
| 85.22 | 1.1388 | 31.1 | (3,3,2) |
Energy Properties
Formation Energy/atom
0.55935
eV/atom
Energy/atom
-7.80592
eV/atom
Energy above Hull
0.6042
eV/atom
Uncorrected Energy
-7.8059
eV/atom
Volume/atom
14.47
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5481
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.012630
μB/ų
Elastic Properties
KVRH
169.578
GPa
GVRH
-9.488
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.529
Pugh Ratio K/G
-17.873
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-6.198
Lame λ
175.903
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
4.0075
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.129%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1406
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.889
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.395
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-6.1980
Homogeneous Poisson ν
0.5290
Homogeneity
0.5290
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631256
Reference Citation
The crystal structure and related material properties of FeNiMo were obtained from the Materials Project database (MP-ID: mp-631256, 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_FeNiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94480873
_cell_length_b 3.94480873
_cell_length_c 3.94480873
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNiMo
_chemical_formula_sum 'Fe1 Ni1 Mo1'
_cell_volume 43.40730795
_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 0.75000000 0.75000000 0.75000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.00000000 1.0
