Basic Information
Formula
Mg14GaNi
MP-ID
mp-1028338
Elements
3
Sites
16
Density
2.3179
g/cm³
Volume
335.76
ų
Cell a
6.2124
Å
Cell b
6.2124
Å
Cell c
10.0458
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 |
|---|---|---|---|
| 16.48 | 5.3801 | 18.3 | (1,0,-1,0) |
| 17.66 | 5.0229 | 4.6 | (0,0,0,2) |
| 24.24 | 3.6715 | 11.3 | (1,0,-1,2) |
| 28.74 | 3.1062 | 1.4 | (2,-1,-1,0) |
| 28.74 | 3.1062 | 2.9 | (1,1,-2,0) |
| 33.31 | 2.6900 | 17.4 | (2,0,-2,0) |
| 33.31 | 2.6900 | 8.7 | (0,2,-2,0) |
| 33.93 | 2.6418 | 5.5 | (2,-1,-1,2) |
| 35.75 | 2.5115 | 25.9 | (0,0,0,4) |
| 37.94 | 2.3714 | 100.0 | (2,0,-2,2) |
| 39.60 | 2.2757 | 4.1 | (1,0,-1,4) |
| 44.56 | 2.0335 | 1.3 | (3,-1,-2,0) |
| 46.50 | 1.9530 | 2.3 | (2,-1,-1,4) |
| 48.28 | 1.8849 | 5.2 | (3,-1,-2,2) |
| 49.66 | 1.8358 | 16.1 | (2,0,-2,4) |
| 57.66 | 1.5987 | 1.0 | (1,0,-1,6) |
| 58.39 | 1.5804 | 1.1 | (2,1,-3,4) |
| 59.52 | 1.5531 | 5.5 | (4,-2,-2,0) |
| 59.52 | 1.5531 | 11.1 | (2,2,-4,0) |
| 65.69 | 1.4215 | 18.1 | (2,0,-2,6) |
| 69.94 | 1.3450 | 1.8 | (4,0,-4,0) |
| 71.41 | 1.3209 | 18.4 | (4,-2,-2,4) |
| 72.79 | 1.2992 | 8.8 | (4,0,-4,2) |
| 72.79 | 1.2992 | 4.4 | (0,4,-4,2) |
Energy Properties
Formation Energy/atom
0.02637
eV/atom
Energy/atom
-1.95081
eV/atom
Energy above Hull
0.0791
eV/atom
Uncorrected Energy
-1.9508
eV/atom
Volume/atom
20.98
ų
c/a Ratio
1.6171
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
0.4924
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.577%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1828
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.313
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-1028338
Reference Citation
The crystal structure and related material properties of Mg14GaNi were obtained from the Materials Project database (MP-ID: mp-1028338, 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_Mg14GaNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21235211
_cell_length_b 6.21235163
_cell_length_c 10.04582723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14GaNi
_chemical_formula_sum 'Mg14 Ga1 Ni1'
_cell_volume 335.75958392
_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 0.16365173 0.83182536 0.12500000 1.0
Mg Mg1 1 0.16741499 0.83370699 0.62500000 1.0
Mg Mg2 1 0.66817464 0.33634827 0.12500000 1.0
Mg Mg3 1 0.66629301 0.33258501 0.62500000 1.0
Mg Mg4 1 0.66817464 0.83182536 0.12500000 1.0
Mg Mg5 1 0.66629301 0.83370699 0.62500000 1.0
Mg Mg6 1 0.32792259 0.17207741 0.36842238 1.0
Mg Mg7 1 0.32792259 0.17207741 0.88157762 1.0
Mg Mg8 1 0.32792259 0.65584618 0.36842238 1.0
Mg Mg9 1 0.32792259 0.65584618 0.88157762 1.0
Mg Mg10 1 0.84415382 0.17207741 0.36842238 1.0
Mg Mg11 1 0.84415382 0.17207741 0.88157762 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37526771 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87473229 1.0
Ga Ga14 1 0.16666700 0.33333300 0.62500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
