Basic Information
Formula
Mg14NbNi
MP-ID
mp-1028349
Elements
3
Sites
16
Density
2.4487
g/cm³
Volume
333.56
ų
Cell a
6.2611
Å
Cell b
6.2611
Å
Cell c
9.8250
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 |
|---|---|---|---|
| 9.00 | 9.8250 | 2.6 | (0,0,0,1) |
| 16.35 | 5.4223 | 29.3 | (1,0,-1,0) |
| 16.35 | 5.4223 | 14.6 | (0,1,-1,0) |
| 18.06 | 4.9125 | 9.7 | (0,0,0,2) |
| 18.69 | 4.7473 | 3.7 | (1,0,-1,1) |
| 24.45 | 3.6406 | 23.1 | (1,0,-1,2) |
| 28.51 | 3.1306 | 9.8 | (2,-1,-1,0) |
| 29.96 | 2.9828 | 1.1 | (1,1,-2,1) |
| 31.92 | 2.8034 | 1.7 | (1,0,-1,3) |
| 33.04 | 2.7112 | 41.3 | (2,0,-2,0) |
| 33.96 | 2.6401 | 3.9 | (2,-1,-1,2) |
| 33.96 | 2.6401 | 7.7 | (1,1,-2,2) |
| 36.58 | 2.4563 | 36.4 | (0,0,0,4) |
| 37.90 | 2.3737 | 100.0 | (2,0,-2,2) |
| 37.90 | 2.3737 | 50.0 | (0,2,-2,2) |
| 40.31 | 2.2374 | 8.8 | (1,0,-1,4) |
| 44.19 | 2.0494 | 3.7 | (3,-1,-2,0) |
| 47.02 | 1.9324 | 4.8 | (2,-1,-1,4) |
| 48.11 | 1.8914 | 12.5 | (3,-1,-2,2) |
| 50.11 | 1.8203 | 24.4 | (2,0,-2,4) |
| 50.49 | 1.8074 | 1.4 | (3,0,-3,0) |
| 54.06 | 1.6963 | 3.3 | (3,0,-3,2) |
| 58.67 | 1.5736 | 1.0 | (3,-1,-2,4) |
| 58.67 | 1.5736 | 2.0 | (2,1,-3,4) |
Energy Properties
Formation Energy/atom
0.11650
eV/atom
Energy/atom
-2.30275
eV/atom
Energy above Hull
0.1452
eV/atom
Uncorrected Energy
-2.3028
eV/atom
Volume/atom
20.85
ų
c/a Ratio
1.5692
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
0.7404
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.824%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1570
smaller = more stable mixing
VEC
2.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.659
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-1028349
Reference Citation
The crystal structure and related material properties of Mg14NbNi were obtained from the Materials Project database (MP-ID: mp-1028349, 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_Mg14NbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26113656
_cell_length_b 6.26113607
_cell_length_c 9.82503951
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbNi
_chemical_formula_sum 'Mg14 Nb1 Ni1'
_cell_volume 333.55791008
_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 0.16417087 0.83208493 0.12500000 1.0
Mg Mg1 1 0.17340536 0.83670218 0.62500000 1.0
Mg Mg2 1 0.66791507 0.33582913 0.12500000 1.0
Mg Mg3 1 0.66329782 0.32659464 0.62500000 1.0
Mg Mg4 1 0.66791507 0.83208493 0.12500000 1.0
Mg Mg5 1 0.66329782 0.83670218 0.62500000 1.0
Mg Mg6 1 0.32398355 0.17601645 0.36904095 1.0
Mg Mg7 1 0.32398355 0.17601645 0.88095905 1.0
Mg Mg8 1 0.32398355 0.64796810 0.36904095 1.0
Mg Mg9 1 0.32398355 0.64796810 0.88095905 1.0
Mg Mg10 1 0.85203190 0.17601645 0.36904095 1.0
Mg Mg11 1 0.85203190 0.17601645 0.88095905 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37972513 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87027487 1.0
Nb Nb14 1 0.16666700 0.33333300 0.62500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
