Basic Information
Formula
NaMg14Ni
MP-ID
mp-1028368
Elements
3
Sites
16
Density
1.9854
g/cm³
Volume
352.91
ų
Cell a
6.4242
Å
Cell b
6.4242
Å
Cell c
9.8742
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 |
|---|---|---|---|
| 8.96 | 9.8742 | 10.9 | (0,0,0,1) |
| 15.93 | 5.5635 | 5.5 | (1,0,-1,0) |
| 17.97 | 4.9371 | 1.2 | (0,0,0,2) |
| 18.30 | 4.8471 | 5.6 | (1,0,-1,1) |
| 18.30 | 4.8471 | 2.8 | (0,1,-1,1) |
| 24.10 | 3.6928 | 2.2 | (1,0,-1,2) |
| 27.77 | 3.2121 | 1.1 | (2,-1,-1,0) |
| 29.24 | 3.0545 | 1.4 | (2,-1,-1,1) |
| 31.58 | 2.8328 | 1.4 | (1,0,-1,3) |
| 32.18 | 2.7818 | 17.2 | (2,0,-2,0) |
| 32.18 | 2.7818 | 8.6 | (0,2,-2,0) |
| 33.47 | 2.6775 | 1.1 | (2,0,-2,1) |
| 36.40 | 2.4686 | 22.2 | (0,0,0,4) |
| 37.10 | 2.4235 | 100.0 | (2,0,-2,2) |
| 39.19 | 2.2988 | 2.3 | (2,-1,-1,3) |
| 42.55 | 2.1246 | 2.6 | (2,0,-2,3) |
| 44.03 | 2.0567 | 1.2 | (2,1,-3,1) |
| 46.97 | 1.9346 | 1.9 | (3,-1,-2,2) |
| 48.94 | 1.8611 | 1.3 | (1,0,-1,5) |
| 49.36 | 1.8464 | 14.0 | (2,0,-2,4) |
| 57.37 | 1.6061 | 5.9 | (4,-2,-2,0) |
| 57.37 | 1.6061 | 11.8 | (2,2,-4,0) |
| 64.76 | 1.4395 | 1.2 | (3,-1,-2,5) |
| 65.95 | 1.4164 | 14.6 | (2,0,-2,6) |
Energy Properties
Formation Energy/atom
0.08450
eV/atom
Energy/atom
-1.78728
eV/atom
Energy above Hull
0.1132
eV/atom
Uncorrected Energy
-1.7873
eV/atom
Volume/atom
22.06
ų
c/a Ratio
1.5370
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
0.6627
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.955%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1770
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.458
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-1028368
Reference Citation
The crystal structure and related material properties of NaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028368, 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_NaMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42418379
_cell_length_b 6.42418327
_cell_length_c 9.87419215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000272
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg14Ni
_chemical_formula_sum 'Na1 Mg14 Ni1'
_cell_volume 352.91333890
_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
Na Na0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15763771 0.82881836 0.12500000 1.0
Mg Mg2 1 0.17500017 0.83749959 0.62500000 1.0
Mg Mg3 1 0.67118164 0.34236229 0.12500000 1.0
Mg Mg4 1 0.66250041 0.32499983 0.62500000 1.0
Mg Mg5 1 0.67118164 0.82881836 0.12500000 1.0
Mg Mg6 1 0.66250041 0.83749959 0.62500000 1.0
Mg Mg7 1 0.32709858 0.17290142 0.35665775 1.0
Mg Mg8 1 0.32709858 0.17290142 0.89334225 1.0
Mg Mg9 1 0.32709858 0.65419815 0.35665775 1.0
Mg Mg10 1 0.32709858 0.65419815 0.89334225 1.0
Mg Mg11 1 0.84580185 0.17290142 0.35665775 1.0
Mg Mg12 1 0.84580185 0.17290142 0.89334225 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38034173 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86965827 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
