Basic Information
Formula
Mg14ZrNi
MP-ID
mp-1027925
Elements
3
Sites
16
Density
2.3589
g/cm³
Volume
345.07
ų
Cell a
6.3139
Å
Cell b
6.3139
Å
Cell c
9.9950
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 |
|---|---|---|---|
| 16.21 | 5.4680 | 27.6 | (1,0,-1,0) |
| 17.75 | 4.9975 | 6.6 | (0,0,0,2) |
| 18.50 | 4.7971 | 1.7 | (1,0,-1,1) |
| 24.13 | 3.6889 | 15.3 | (1,0,-1,2) |
| 28.27 | 3.1570 | 6.3 | (2,-1,-1,0) |
| 31.44 | 2.8451 | 1.7 | (1,0,-1,3) |
| 32.76 | 2.7340 | 18.3 | (2,0,-2,0) |
| 32.76 | 2.7340 | 9.1 | (0,2,-2,0) |
| 33.58 | 2.6690 | 2.5 | (2,-1,-1,2) |
| 33.58 | 2.6690 | 5.0 | (1,1,-2,2) |
| 35.94 | 2.4988 | 24.2 | (0,0,0,4) |
| 37.50 | 2.3985 | 100.0 | (2,0,-2,2) |
| 39.66 | 2.2727 | 5.6 | (1,0,-1,4) |
| 43.80 | 2.0667 | 1.6 | (2,1,-3,0) |
| 46.34 | 1.9593 | 3.2 | (2,-1,-1,4) |
| 47.61 | 1.9098 | 7.9 | (3,-1,-2,2) |
| 49.41 | 1.8445 | 16.3 | (2,0,-2,4) |
| 53.51 | 1.7123 | 2.1 | (3,0,-3,2) |
| 57.87 | 1.5935 | 1.4 | (1,0,-1,6) |
| 57.90 | 1.5926 | 2.1 | (3,-1,-2,4) |
| 58.47 | 1.5785 | 5.6 | (4,-2,-2,0) |
| 58.47 | 1.5785 | 11.2 | (2,2,-4,0) |
| 61.11 | 1.5166 | 1.5 | (4,-1,-3,0) |
| 61.62 | 1.5052 | 1.4 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.07272
eV/atom
Energy/atom
-2.24943
eV/atom
Energy above Hull
0.1297
eV/atom
Uncorrected Energy
-2.2494
eV/atom
Volume/atom
21.57
ų
c/a Ratio
1.5830
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
0.6261
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.524%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1450
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.453
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-1027925
Reference Citation
The crystal structure and related material properties of Mg14ZrNi were obtained from the Materials Project database (MP-ID: mp-1027925, 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_Mg14ZrNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31391793
_cell_length_b 6.31391743
_cell_length_c 9.99500731
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000265
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14ZrNi
_chemical_formula_sum 'Mg14 Zr1 Ni1'
_cell_volume 345.07346689
_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 0.17823826 0.83911863 0.12500000 1.0
Mg Mg1 1 0.16058337 0.83029119 0.62500000 1.0
Mg Mg2 1 0.66088137 0.32176174 0.12500000 1.0
Mg Mg3 1 0.66970881 0.33941663 0.62500000 1.0
Mg Mg4 1 0.66088137 0.83911863 0.12500000 1.0
Mg Mg5 1 0.66970881 0.83029119 0.62500000 1.0
Mg Mg6 1 0.32493341 0.17506659 0.38830993 1.0
Mg Mg7 1 0.32493341 0.17506659 0.86169007 1.0
Mg Mg8 1 0.32493341 0.64986782 0.38830993 1.0
Mg Mg9 1 0.32493341 0.64986782 0.86169007 1.0
Mg Mg10 1 0.85013218 0.17506659 0.38830993 1.0
Mg Mg11 1 0.85013218 0.17506659 0.86169007 1.0
Mg Mg12 1 0.83333300 0.66666700 0.36652417 1.0
Mg Mg13 1 0.83333300 0.66666700 0.88347583 1.0
Zr Zr14 1 0.16666700 0.33333300 0.12500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.62500000 1.0
