Basic Information
Formula
Mg14AlNi
MP-ID
mp-1028258
Elements
3
Sites
16
Density
2.1096
g/cm³
Volume
335.28
ų
Cell a
6.2342
Å
Cell b
6.2342
Å
Cell c
9.9612
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 |
|---|---|---|---|
| 8.88 | 9.9612 | 6.9 | (0,0,0,1) |
| 16.42 | 5.3990 | 6.6 | (1,0,-1,0) |
| 17.81 | 4.9806 | 1.3 | (0,0,0,2) |
| 18.69 | 4.7466 | 6.3 | (1,0,-1,1) |
| 24.31 | 3.6608 | 2.4 | (1,0,-1,2) |
| 30.04 | 2.9749 | 1.5 | (2,-1,-1,1) |
| 31.63 | 2.8283 | 1.2 | (1,0,-1,3) |
| 33.19 | 2.6995 | 24.9 | (2,0,-2,0) |
| 33.93 | 2.6423 | 1.4 | (2,-1,-1,2) |
| 34.42 | 2.6055 | 1.0 | (2,0,-2,1) |
| 36.07 | 2.4903 | 25.3 | (0,0,0,4) |
| 37.91 | 2.3733 | 100.0 | (2,0,-2,2) |
| 39.66 | 2.2726 | 1.4 | (2,-1,-1,3) |
| 39.87 | 2.2613 | 1.3 | (1,0,-1,4) |
| 48.19 | 1.8883 | 2.0 | (3,-1,-2,2) |
| 49.82 | 1.8304 | 14.9 | (2,0,-2,4) |
| 59.29 | 1.5586 | 16.8 | (4,-2,-2,0) |
| 66.07 | 1.4142 | 17.4 | (2,0,-2,6) |
| 69.66 | 1.3498 | 1.7 | (4,0,-4,0) |
| 71.40 | 1.3211 | 6.1 | (4,-2,-2,4) |
| 71.40 | 1.3211 | 12.2 | (2,2,-4,4) |
| 72.56 | 1.3028 | 8.8 | (4,0,-4,2) |
| 72.56 | 1.3028 | 4.4 | (0,4,-4,2) |
| 76.51 | 1.2451 | 2.4 | (0,0,0,8) |
Energy Properties
Formation Energy/atom
0.04745
eV/atom
Energy/atom
-1.97457
eV/atom
Energy above Hull
0.1298
eV/atom
Uncorrected Energy
-1.9746
eV/atom
Volume/atom
20.95
ų
c/a Ratio
1.5978
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-1028258
Reference Citation
The crystal structure and related material properties of Mg14AlNi were obtained from the Materials Project database (MP-ID: mp-1028258, 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 6.23420687
_cell_length_b 6.23420638
_cell_length_c 9.96115157
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000254
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14AlNi
_chemical_formula_sum 'Mg14 Al1 Ni1'
_cell_volume 335.27606731
_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 0.16723103 0.83361502 0.12500000 1.0
Mg Mg1 1 0.16165176 0.83082538 0.62500000 1.0
Mg Mg2 1 0.66638498 0.33276897 0.12500000 1.0
Mg Mg3 1 0.66917462 0.33834824 0.62500000 1.0
Mg Mg4 1 0.66638498 0.83361502 0.12500000 1.0
Mg Mg5 1 0.66917462 0.83082538 0.62500000 1.0
Mg Mg6 1 0.32655238 0.17344762 0.38413216 1.0
Mg Mg7 1 0.32655238 0.17344762 0.86586784 1.0
Mg Mg8 1 0.32655238 0.65310576 0.38413216 1.0
Mg Mg9 1 0.32655238 0.65310576 0.86586784 1.0
Mg Mg10 1 0.84689424 0.17344762 0.38413216 1.0
Mg Mg11 1 0.84689424 0.17344762 0.86586784 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37300385 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87699615 1.0
Al Al14 1 0.16666700 0.33333300 0.12500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.62500000 1.0
