Basic Information
Formula
Mg14ZnNi
MP-ID
mp-1027979
Elements
3
Sites
16
Density
2.3201
g/cm³
Volume
332.36
ų
Cell a
6.2592
Å
Cell b
6.2592
Å
Cell c
9.7959
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 | 5.4206 | 12.6 | (1,0,-1,0) |
| 16.35 | 5.4206 | 6.3 | (0,1,-1,0) |
| 18.11 | 4.8979 | 4.2 | (0,0,0,2) |
| 24.49 | 3.6342 | 10.1 | (1,0,-1,2) |
| 28.52 | 3.1296 | 4.3 | (2,-1,-1,0) |
| 33.05 | 2.7103 | 26.6 | (2,0,-2,0) |
| 33.99 | 2.6372 | 5.2 | (2,-1,-1,2) |
| 36.70 | 2.4490 | 24.2 | (0,0,0,4) |
| 37.94 | 2.3715 | 100.0 | (2,0,-2,2) |
| 40.42 | 2.2318 | 3.9 | (1,0,-1,4) |
| 44.21 | 2.0488 | 1.1 | (3,-1,-2,0) |
| 47.12 | 1.9287 | 2.1 | (2,-1,-1,4) |
| 48.14 | 1.8901 | 1.8 | (3,-1,-2,2) |
| 48.14 | 1.8901 | 3.7 | (2,1,-3,2) |
| 50.21 | 1.8171 | 15.5 | (2,0,-2,4) |
| 54.10 | 1.6952 | 1.0 | (3,0,-3,2) |
| 58.76 | 1.5714 | 1.3 | (3,-1,-2,4) |
| 59.03 | 1.5648 | 5.6 | (4,-2,-2,0) |
| 59.03 | 1.5648 | 11.3 | (2,2,-4,0) |
| 64.88 | 1.4372 | 1.3 | (4,-1,-3,2) |
| 66.90 | 1.3985 | 17.1 | (2,0,-2,6) |
| 69.34 | 1.3552 | 1.8 | (4,0,-4,0) |
| 71.56 | 1.3186 | 18.1 | (4,-2,-2,4) |
| 72.35 | 1.3061 | 13.3 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.03981
eV/atom
Energy/atom
-1.82684
eV/atom
Energy above Hull
0.0818
eV/atom
Uncorrected Energy
-1.8268
eV/atom
Volume/atom
20.77
ų
c/a Ratio
1.5650
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
0.6339
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1621
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.828
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-1027979
Reference Citation
The crystal structure and related material properties of Mg14ZnNi were obtained from the Materials Project database (MP-ID: mp-1027979, 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_Mg14ZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25921198
_cell_length_b 6.25921148
_cell_length_c 9.79587569
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZnNi
_chemical_formula_sum 'Mg14 Zn1 Ni1'
_cell_volume 332.36338322
_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 0.16646326 0.83323113 0.12500000 1.0
Mg Mg1 1 0.16425678 0.83212789 0.62500000 1.0
Mg Mg2 1 0.66676887 0.33353674 0.12500000 1.0
Mg Mg3 1 0.66787211 0.33574322 0.62500000 1.0
Mg Mg4 1 0.66676887 0.83323113 0.12500000 1.0
Mg Mg5 1 0.66787211 0.83212789 0.62500000 1.0
Mg Mg6 1 0.32606895 0.17393105 0.37971437 1.0
Mg Mg7 1 0.32606895 0.17393105 0.87028563 1.0
Mg Mg8 1 0.32606895 0.65213891 0.37971437 1.0
Mg Mg9 1 0.32606895 0.65213891 0.87028563 1.0
Mg Mg10 1 0.84786109 0.17393105 0.37971437 1.0
Mg Mg11 1 0.84786109 0.17393105 0.87028563 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37343234 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87656766 1.0
Zn Zn14 1 0.16666700 0.33333300 0.12500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.62500000 1.0
