Basic Information
Formula
Mg14CuNi
MP-ID
mp-1027804
Elements
3
Sites
16
Density
2.3496
g/cm³
Volume
326.86
ų
Cell a
6.2597
Å
Cell b
6.2597
Å
Cell c
9.6325
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 |
|---|---|---|---|
| 16.35 | 5.4210 | 19.3 | (1,0,-1,0) |
| 18.42 | 4.8162 | 3.9 | (0,0,0,2) |
| 24.73 | 3.6005 | 9.1 | (1,0,-1,2) |
| 28.52 | 3.1298 | 4.3 | (2,-1,-1,0) |
| 33.05 | 2.7105 | 17.9 | (2,0,-2,0) |
| 33.05 | 2.7105 | 8.9 | (0,2,-2,0) |
| 34.17 | 2.6244 | 4.9 | (2,-1,-1,2) |
| 37.34 | 2.4081 | 23.5 | (0,0,0,4) |
| 38.10 | 2.3621 | 100.0 | (2,0,-2,2) |
| 41.01 | 2.2008 | 3.8 | (1,0,-1,4) |
| 44.20 | 2.0490 | 1.4 | (3,-1,-2,0) |
| 47.65 | 1.9086 | 2.0 | (2,-1,-1,4) |
| 48.27 | 1.8854 | 1.9 | (3,-1,-2,2) |
| 48.27 | 1.8854 | 3.8 | (2,1,-3,2) |
| 50.71 | 1.8003 | 15.2 | (2,0,-2,4) |
| 54.22 | 1.6919 | 1.0 | (3,0,-3,2) |
| 59.03 | 1.5649 | 5.7 | (4,-2,-2,0) |
| 59.03 | 1.5649 | 11.3 | (2,2,-4,0) |
| 59.21 | 1.5605 | 1.1 | (3,-1,-2,4) |
| 64.98 | 1.4352 | 1.2 | (4,-1,-3,2) |
| 67.85 | 1.3813 | 11.1 | (2,0,-2,6) |
| 67.85 | 1.3813 | 5.5 | (0,2,-2,6) |
| 69.34 | 1.3553 | 2.7 | (4,0,-4,0) |
| 71.96 | 1.3122 | 17.9 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
0.05778
eV/atom
Energy/atom
-1.98634
eV/atom
Energy above Hull
0.1050
eV/atom
Uncorrected Energy
-1.9863
eV/atom
Volume/atom
20.43
ų
c/a Ratio
1.5388
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
0.5930
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.234%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1968
smaller = more stable mixing
VEC
3.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.500
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-1027804
Reference Citation
The crystal structure and related material properties of Mg14CuNi were obtained from the Materials Project database (MP-ID: mp-1027804, 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_Mg14CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25965090
_cell_length_b 6.25965042
_cell_length_c 9.63245086
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuNi
_chemical_formula_sum 'Mg14 Cu1 Ni1'
_cell_volume 326.86439490
_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 0.16545429 0.83272664 0.12500000 1.0
Mg Mg1 1 0.16554410 0.83277155 0.62500000 1.0
Mg Mg2 1 0.66727336 0.33454571 0.12500000 1.0
Mg Mg3 1 0.66722845 0.33445590 0.62500000 1.0
Mg Mg4 1 0.66727336 0.83272664 0.12500000 1.0
Mg Mg5 1 0.66722845 0.83277155 0.62500000 1.0
Mg Mg6 1 0.32451180 0.17548820 0.37662528 1.0
Mg Mg7 1 0.32451180 0.17548820 0.87337472 1.0
Mg Mg8 1 0.32451180 0.64902459 0.37662528 1.0
Mg Mg9 1 0.32451180 0.64902459 0.87337472 1.0
Mg Mg10 1 0.85097541 0.17548820 0.37662528 1.0
Mg Mg11 1 0.85097541 0.17548820 0.87337472 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37348644 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87651356 1.0
Cu Cu14 1 0.16666700 0.33333300 0.12500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.62500000 1.0
