Basic Information
Formula
Mg6FeNi
MP-ID
mp-1022605
Elements
3
Sites
8
Density
2.9274
g/cm³
Volume
147.69
ų
Cell a
5.9953
Å
Cell b
5.9953
Å
Cell c
4.7447
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.08 | 5.1921 | 14.9 | (1,0,-1,0) |
| 25.43 | 3.5025 | 19.6 | (1,0,-1,1) |
| 29.81 | 2.9977 | 10.4 | (2,-1,-1,0) |
| 34.55 | 2.5960 | 24.6 | (2,0,-2,0) |
| 37.93 | 2.3723 | 25.4 | (0,0,0,2) |
| 39.57 | 2.2774 | 100.0 | (2,0,-2,1) |
| 41.87 | 2.1578 | 2.9 | (1,0,-1,2) |
| 48.96 | 1.8603 | 4.8 | (2,-1,-1,2) |
| 50.32 | 1.8134 | 8.6 | (3,-1,-2,1) |
| 52.23 | 1.7513 | 14.3 | (2,0,-2,2) |
| 52.90 | 1.7307 | 1.8 | (3,0,-3,0) |
| 61.27 | 1.5129 | 1.4 | (1,0,-1,3) |
| 61.91 | 1.4988 | 16.2 | (4,-2,-2,0) |
| 66.92 | 1.3982 | 1.6 | (3,0,-3,2) |
| 68.04 | 1.3780 | 2.3 | (4,-1,-3,1) |
| 69.61 | 1.3507 | 16.9 | (2,0,-2,3) |
| 72.87 | 1.2980 | 1.6 | (4,0,-4,0) |
| 74.95 | 1.2671 | 17.6 | (4,-2,-2,2) |
| 76.01 | 1.2520 | 12.5 | (4,0,-4,1) |
| 77.52 | 1.2314 | 2.1 | (3,-1,-2,3) |
| 81.07 | 1.1862 | 2.4 | (0,0,0,4) |
| 85.22 | 1.1387 | 3.0 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.13898
eV/atom
Energy/atom
-2.86514
eV/atom
Energy above Hull
0.1964
eV/atom
Uncorrected Energy
-2.8651
eV/atom
Volume/atom
18.46
ų
c/a Ratio
0.7914
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.2833
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015460
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
1.1330
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.026%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2433
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022605
Reference Citation
The crystal structure and related material properties of Mg6FeNi were obtained from the Materials Project database (MP-ID: mp-1022605, 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_Mg6FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99529185
_cell_length_b 5.99529185
_cell_length_c 4.74468700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999833
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6FeNi
_chemical_formula_sum 'Mg6 Fe1 Ni1'
_cell_volume 147.69264403
_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
Mg Mg0 1 0.82663900 0.65327800 0.00000000 1.0
Mg Mg1 1 0.34672200 0.17336100 0.00000000 1.0
Mg Mg2 1 0.82663900 0.17336100 0.00000000 1.0
Mg Mg3 1 0.17432800 0.34865500 0.50000000 1.0
Mg Mg4 1 0.65134500 0.82567200 0.50000000 1.0
Mg Mg5 1 0.17432800 0.82567200 0.50000000 1.0
Fe Fe6 1 0.33333300 0.66666700 0.00000000 1.0
Ni Ni7 1 0.66666700 0.33333300 0.50000000 1.0
