Basic Information
Formula
Mg14NiW
MP-ID
mp-1028346
Elements
3
Sites
16
Density
2.9983
g/cm³
Volume
322.77
ų
Cell a
6.1824
Å
Cell b
6.1824
Å
Cell c
9.7509
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 |
|---|---|---|---|
| 9.07 | 9.7509 | 21.4 | (0,0,0,1) |
| 16.56 | 5.3541 | 59.5 | (1,0,-1,0) |
| 18.20 | 4.8755 | 14.3 | (0,0,0,2) |
| 18.91 | 4.6932 | 26.6 | (1,0,-1,1) |
| 24.70 | 3.6048 | 37.1 | (1,0,-1,2) |
| 27.44 | 3.2503 | 2.0 | (0,0,0,3) |
| 28.88 | 3.0912 | 4.8 | (2,-1,-1,0) |
| 28.88 | 3.0912 | 9.6 | (1,1,-2,0) |
| 30.33 | 2.9467 | 3.0 | (2,-1,-1,1) |
| 30.33 | 2.9467 | 6.0 | (1,1,-2,1) |
| 32.22 | 2.7784 | 7.9 | (1,0,-1,3) |
| 33.47 | 2.6771 | 31.0 | (2,0,-2,0) |
| 34.35 | 2.6107 | 17.8 | (2,-1,-1,2) |
| 34.75 | 2.5815 | 6.2 | (2,0,-2,1) |
| 36.87 | 2.4377 | 24.2 | (0,0,0,4) |
| 38.36 | 2.3466 | 100.0 | (2,0,-2,2) |
| 40.26 | 2.2399 | 3.9 | (2,-1,-1,3) |
| 40.67 | 2.2186 | 12.8 | (1,0,-1,4) |
| 43.81 | 2.0664 | 3.2 | (2,0,-2,3) |
| 44.79 | 2.0237 | 4.6 | (3,-1,-2,0) |
| 44.79 | 2.0237 | 2.3 | (1,2,-3,0) |
| 45.79 | 1.9814 | 5.9 | (3,-1,-2,1) |
| 47.50 | 1.9141 | 7.5 | (2,-1,-1,4) |
| 48.72 | 1.8691 | 5.6 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.18616
eV/atom
Energy/atom
-2.41164
eV/atom
Energy above Hull
0.2149
eV/atom
Uncorrected Energy
-2.4116
eV/atom
Volume/atom
20.17
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
0.0000
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
0.7652
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.259%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2842
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.773
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-1028346
Reference Citation
The crystal structure and related material properties of Mg14NiW were obtained from the Materials Project database (MP-ID: mp-1028346, 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_Mg14NiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18240192
_cell_length_b 6.18240145
_cell_length_c 9.75090452
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000250
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiW
_chemical_formula_sum 'Mg14 Ni1 W1'
_cell_volume 322.76762187
_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 0.16533966 0.83266933 0.12500000 1.0
Mg Mg1 1 0.17054631 0.83527265 0.62500000 1.0
Mg Mg2 1 0.66733067 0.33466034 0.12500000 1.0
Mg Mg3 1 0.66472735 0.32945369 0.62500000 1.0
Mg Mg4 1 0.66733067 0.83266933 0.12500000 1.0
Mg Mg5 1 0.66472735 0.83527265 0.62500000 1.0
Mg Mg6 1 0.32346577 0.17653423 0.37296561 1.0
Mg Mg7 1 0.32346577 0.17653423 0.87703439 1.0
Mg Mg8 1 0.32346577 0.64693253 0.37296561 1.0
Mg Mg9 1 0.32346577 0.64693253 0.87703439 1.0
Mg Mg10 1 0.85306747 0.17653423 0.37296561 1.0
Mg Mg11 1 0.85306747 0.17653423 0.87703439 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37778247 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87221753 1.0
Ni Ni14 1 0.16666700 0.33333300 0.12500000 1.0
W W15 1 0.16666700 0.33333300 0.62500000 1.0
