Basic Information
Formula
FeNiSn
MP-ID
mp-1025011
Elements
3
Sites
6
Density
9.3327
g/cm³
Volume
83.00
ų
Cell a
4.2870
Å
Cell b
4.2870
Å
Cell c
5.2150
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.97 | 3.7127 | 12.0 | (1,0,-1,0) |
| 29.53 | 3.0245 | 30.0 | (1,0,-1,1) |
| 34.39 | 2.6075 | 23.8 | (0,0,0,2) |
| 42.16 | 2.1435 | 100.0 | (2,-1,-1,0) |
| 42.16 | 2.1435 | 50.0 | (1,1,-2,0) |
| 42.36 | 2.1338 | 37.8 | (1,-1,0,2) |
| 42.36 | 2.1338 | 75.5 | (1,0,-1,2) |
| 49.08 | 1.8563 | 1.4 | (2,0,-2,0) |
| 52.31 | 1.7488 | 7.2 | (2,0,-2,1) |
| 55.50 | 1.6558 | 25.1 | (2,-1,-1,2) |
| 55.50 | 1.6558 | 12.6 | (1,1,-2,2) |
| 58.64 | 1.5743 | 5.4 | (1,0,-1,3) |
| 61.30 | 1.5123 | 36.4 | (2,0,-2,2) |
| 66.65 | 1.4033 | 1.3 | (3,-1,-2,0) |
| 69.35 | 1.3551 | 2.4 | (3,-2,-1,1) |
| 69.35 | 1.3551 | 4.8 | (3,-1,-2,1) |
| 72.50 | 1.3037 | 9.7 | (0,0,0,4) |
| 74.83 | 1.2689 | 3.0 | (2,0,-2,3) |
| 77.06 | 1.2376 | 8.2 | (3,-3,0,0) |
| 77.06 | 1.2376 | 16.4 | (3,0,-3,0) |
| 77.20 | 1.2357 | 36.6 | (3,-1,-2,2) |
| 77.62 | 1.2301 | 1.3 | (1,0,-1,4) |
| 87.19 | 1.1180 | 3.9 | (3,-3,0,2) |
| 87.19 | 1.1180 | 7.8 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.01544
eV/atom
Energy/atom
-6.07114
eV/atom
Energy above Hull
0.1759
eV/atom
Uncorrected Energy
-6.0711
eV/atom
Volume/atom
13.83
ų
c/a Ratio
1.2165
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.7747
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.057530
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
2.7704
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.190%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0535
smaller = more stable mixing
VEC
7.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.444
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025011
Reference Citation
The crystal structure and related material properties of FeNiSn were obtained from the Materials Project database (MP-ID: mp-1025011, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_FeNiSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28701038
_cell_length_b 4.28701038
_cell_length_c 5.21497300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000580
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeNiSn
_chemical_formula_sum 'Fe2 Ni2 Sn2'
_cell_volume 83.00260826
_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 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.33333300 0.66666700 0.75000000 1.0
Ni Ni3 1 0.66666700 0.33333300 0.25000000 1.0
Sn Sn4 1 0.33333300 0.66666700 0.25000000 1.0
Sn Sn5 1 0.66666700 0.33333300 0.75000000 1.0
