Basic Information
Formula
Mg14FeNi
MP-ID
mp-1027889
Elements
3
Sites
16
Density
2.3818
g/cm³
Volume
317.08
ų
Cell a
6.1459
Å
Cell b
6.1459
Å
Cell c
9.6934
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.66 | 5.3225 | 16.8 | (1,0,-1,0) |
| 18.30 | 4.8467 | 3.4 | (0,0,0,2) |
| 24.85 | 3.5836 | 7.2 | (1,0,-1,2) |
| 29.06 | 3.0729 | 3.5 | (2,-1,-1,0) |
| 33.68 | 2.6612 | 26.1 | (2,0,-2,0) |
| 34.56 | 2.5953 | 4.0 | (2,-1,-1,2) |
| 37.10 | 2.4233 | 24.9 | (0,0,0,4) |
| 38.60 | 2.3327 | 100.0 | (2,0,-2,2) |
| 40.92 | 2.2055 | 3.3 | (1,0,-1,4) |
| 47.80 | 1.9028 | 1.6 | (2,-1,-1,4) |
| 49.03 | 1.8580 | 1.6 | (3,-1,-2,2) |
| 49.03 | 1.8580 | 3.3 | (2,1,-3,2) |
| 50.97 | 1.7918 | 15.3 | (2,0,-2,4) |
| 60.23 | 1.5365 | 16.4 | (4,-2,-2,0) |
| 67.87 | 1.3810 | 11.5 | (2,0,-2,6) |
| 67.87 | 1.3810 | 5.7 | (0,2,-2,6) |
| 70.81 | 1.3306 | 1.7 | (4,0,-4,0) |
| 72.90 | 1.2976 | 17.8 | (4,-2,-2,4) |
| 73.86 | 1.2831 | 8.6 | (4,0,-4,2) |
| 73.86 | 1.2831 | 4.3 | (0,4,-4,2) |
| 75.47 | 1.2597 | 1.2 | (3,-1,-2,6) |
| 79.02 | 1.2117 | 2.4 | (0,0,0,8) |
| 82.75 | 1.1664 | 2.2 | (4,0,-4,4) |
| 82.75 | 1.1664 | 1.1 | (0,4,-4,4) |
Energy Properties
Formation Energy/atom
0.15687
eV/atom
Energy/atom
-2.16043
eV/atom
Energy above Hull
0.1856
eV/atom
Uncorrected Energy
-2.1604
eV/atom
Volume/atom
19.82
ų
c/a Ratio
1.5772
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0060
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.1225
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.441%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1857
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.531
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027889
Reference Citation
The crystal structure and related material properties of Mg14FeNi were obtained from the Materials Project database (MP-ID: mp-1027889, 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_Mg14FeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14585449
_cell_length_b 6.14585403
_cell_length_c 9.69337038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000254
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14FeNi
_chemical_formula_sum 'Mg14 Fe1 Ni1'
_cell_volume 317.08079798
_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 0.16777129 0.83388514 0.12500000 1.0
Mg Mg1 1 0.16653627 0.83326764 0.62500000 1.0
Mg Mg2 1 0.66611486 0.33222871 0.12500000 1.0
Mg Mg3 1 0.66673236 0.33346373 0.62500000 1.0
Mg Mg4 1 0.66611486 0.83388514 0.12500000 1.0
Mg Mg5 1 0.66673236 0.83326764 0.62500000 1.0
Mg Mg6 1 0.32383592 0.17616408 0.37408698 1.0
Mg Mg7 1 0.32383592 0.17616408 0.87591302 1.0
Mg Mg8 1 0.32383592 0.64767284 0.37408698 1.0
Mg Mg9 1 0.32383592 0.64767284 0.87591302 1.0
Mg Mg10 1 0.85232716 0.17616408 0.37408698 1.0
Mg Mg11 1 0.85232716 0.17616408 0.87591302 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37414145 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87585855 1.0
Fe Fe14 1 0.16666700 0.33333300 0.12500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.62500000 1.0
