Basic Information
Formula
Mg14ZnNi
MP-ID
mp-1028047
Elements
3
Sites
16
Density
2.2924
g/cm³
Volume
336.37
ų
Cell a
6.2886
Å
Cell b
6.3384
Å
Cell c
9.7703
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.26
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 9.05 | 9.7703 | 43.0 | (0,0,1) |
| 16.32 | 5.4316 | 10.9 | (1,0,0) |
| 18.16 | 4.8851 | 7.3 | (0,0,2) |
| 18.69 | 4.7473 | 15.5 | (1,0,1) |
| 24.51 | 3.6322 | 5.8 | (1,0,2) |
| 28.16 | 3.1692 | 2.2 | (1,-2,0) |
| 29.63 | 3.0146 | 2.4 | (1,-2,1) |
| 32.04 | 2.7932 | 3.7 | (1,0,3) |
| 32.72 | 2.7373 | 12.8 | (2,-2,0) |
| 32.72 | 2.7373 | 12.8 | (0,2,0) |
| 32.98 | 2.7158 | 13.6 | (2,0,0) |
| 33.71 | 2.6587 | 2.3 | (1,-2,2) |
| 34.01 | 2.6358 | 4.0 | (2,-2,1) |
| 34.27 | 2.6166 | 1.7 | (2,0,1) |
| 36.80 | 2.4426 | 32.4 | (0,0,4) |
| 37.67 | 2.3880 | 100.0 | (2,-2,2) |
| 37.90 | 2.3737 | 45.2 | (2,0,2) |
| 39.68 | 2.2713 | 4.4 | (1,-2,3) |
| 40.49 | 2.2277 | 2.0 | (1,0,4) |
| 43.17 | 2.0955 | 5.6 | (2,-2,3) |
| 43.38 | 2.0858 | 2.3 | (2,0,3) |
| 43.90 | 2.0622 | 1.5 | (3,-2,0) |
| 44.92 | 2.0178 | 2.5 | (3,-2,1) |
| 44.92 | 2.0178 | 2.5 | (1,2,1) |
Energy Properties
Formation Energy/atom
0.03794
eV/atom
Energy/atom
-1.82872
eV/atom
Energy above Hull
0.0799
eV/atom
Uncorrected Energy
-1.8287
eV/atom
Volume/atom
21.02
ų
c/a Ratio
1.5537
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-1028047
Reference Citation
The crystal structure and related material properties of Mg14ZnNi were obtained from the Materials Project database (MP-ID: mp-1028047, 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 6.28859254
_cell_length_b 6.33843779
_cell_length_c 9.77026132
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.26255316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZnNi
_chemical_formula_sum 'Mg14 Zn1 Ni1'
_cell_volume 336.37012290
_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 0.17236670 0.33618285 0.62500000 1.0
Mg Mg1 1 0.17150963 0.83575432 0.62500000 1.0
Mg Mg2 1 0.70924445 0.35620653 0.12500000 1.0
Mg Mg3 1 0.66119164 0.33244179 0.62500000 1.0
Mg Mg4 1 0.70924445 0.85303692 0.12500000 1.0
Mg Mg5 1 0.66119164 0.82874885 0.62500000 1.0
Mg Mg6 1 0.31944268 0.15327317 0.34561326 1.0
Mg Mg7 1 0.31944268 0.15327317 0.90438674 1.0
Mg Mg8 1 0.31944268 0.66617052 0.34561326 1.0
Mg Mg9 1 0.31944268 0.66617052 0.90438674 1.0
Mg Mg10 1 0.83194946 0.16597523 0.37689393 1.0
Mg Mg11 1 0.83194946 0.16597523 0.87310607 1.0
Mg Mg12 1 0.83881311 0.66940705 0.36974054 1.0
Mg Mg13 1 0.83881311 0.66940705 0.88025946 1.0
Zn Zn14 1 0.15433297 0.32716599 0.12500000 1.0
Ni Ni15 1 0.14162265 0.82081082 0.12500000 1.0
