Basic Information
Formula
Mg14AlNi
MP-ID
mp-1028284
Elements
3
Sites
16
Density
2.1139
g/cm³
Volume
334.59
ų
Cell a
6.2187
Å
Cell b
6.2210
Å
Cell c
9.9880
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 8.85 | 9.9880 | 17.1 | (0,0,0,1) |
| 16.46 | 5.3869 | 4.6 | (1,-1,0,0) |
| 16.46 | 5.3849 | 3.5 | (1,0,-1,0) |
| 17.76 | 4.9940 | 2.2 | (0,0,0,2) |
| 18.72 | 4.7413 | 6.2 | (1,-1,0,1) |
| 18.72 | 4.7399 | 4.3 | (1,0,-1,1) |
| 24.30 | 3.6623 | 2.6 | (1,-1,0,2) |
| 24.31 | 3.6617 | 1.2 | (1,0,-1,2) |
| 28.71 | 3.1094 | 1.1 | (2,-1,-1,0) |
| 31.59 | 2.8321 | 1.2 | (1,-1,0,3) |
| 33.26 | 2.6935 | 25.1 | (2,-2,0,0) |
| 33.28 | 2.6924 | 12.4 | (2,0,-2,0) |
| 33.96 | 2.6396 | 1.3 | (2,-1,-1,2) |
| 35.97 | 2.4970 | 37.3 | (0,0,0,4) |
| 37.95 | 2.3706 | 100.0 | (2,-2,0,2) |
| 37.97 | 2.3700 | 49.9 | (2,0,-2,2) |
| 39.65 | 2.2729 | 1.2 | (1,-2,1,3) |
| 39.66 | 2.2724 | 1.3 | (2,-1,-1,3) |
| 43.20 | 2.0940 | 1.3 | (2,-2,0,3) |
| 43.20 | 2.0940 | 1.3 | (0,2,-2,3) |
| 43.21 | 2.0935 | 1.2 | (2,0,-2,3) |
| 45.40 | 1.9976 | 1.3 | (0,0,0,5) |
| 48.28 | 1.8851 | 1.1 | (3,-2,-1,2) |
| 49.80 | 1.8312 | 14.8 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
0.04431
eV/atom
Energy/atom
-1.97771
eV/atom
Energy above Hull
0.1267
eV/atom
Uncorrected Energy
-1.9777
eV/atom
Volume/atom
20.91
ų
c/a Ratio
1.6061
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.6222
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.990%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1580
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.031
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028284
Reference Citation
The crystal structure and related material properties of Mg14AlNi were obtained from the Materials Project database (MP-ID: mp-1028284, 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_Mg14AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21870677
_cell_length_b 6.22104195
_cell_length_c 9.98798718
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.01242759
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14AlNi
_chemical_formula_sum 'Mg14 Al1 Ni1'
_cell_volume 334.59343606
_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 0.16939253 0.33469577 0.62500000 1.0
Mg Mg1 1 0.16731314 0.83365607 0.62500000 1.0
Mg Mg2 1 0.67437158 0.33542629 0.12500000 1.0
Mg Mg3 1 0.66551310 0.33421830 0.62500000 1.0
Mg Mg4 1 0.67437158 0.83894429 0.12500000 1.0
Mg Mg5 1 0.66551310 0.83129380 0.62500000 1.0
Mg Mg6 1 0.32566551 0.15781346 0.35677275 1.0
Mg Mg7 1 0.32566551 0.15781346 0.89322725 1.0
Mg Mg8 1 0.32566551 0.66785305 0.35677275 1.0
Mg Mg9 1 0.32566551 0.66785305 0.89322725 1.0
Mg Mg10 1 0.83701639 0.16850870 0.37412044 1.0
Mg Mg11 1 0.83701639 0.16850870 0.87587956 1.0
Mg Mg12 1 0.84365601 0.67182850 0.36460374 1.0
Mg Mg13 1 0.84365601 0.67182850 0.88539626 1.0
Al Al14 1 0.15708005 0.32853952 0.12500000 1.0
Ni Ni15 1 0.16243808 0.83121854 0.12500000 1.0
