Basic Information
Formula
LiMg14Ni
MP-ID
mp-1028381
Elements
3
Sites
16
Density
1.9880
g/cm³
Volume
339.05
ų
Cell a
6.3354
Å
Cell b
6.3354
Å
Cell c
9.7541
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 |
|---|---|---|---|
| 9.07 | 9.7541 | 15.9 | (0,0,0,1) |
| 16.15 | 5.4866 | 2.1 | (1,0,-1,0) |
| 18.55 | 4.7820 | 17.2 | (1,0,-1,1) |
| 29.65 | 3.0128 | 4.5 | (2,-1,-1,1) |
| 32.00 | 2.7971 | 3.4 | (1,0,-1,3) |
| 32.64 | 2.7433 | 25.1 | (2,0,-2,0) |
| 33.95 | 2.6408 | 3.2 | (2,0,-2,1) |
| 36.86 | 2.4385 | 23.4 | (0,0,0,4) |
| 37.62 | 2.3910 | 100.0 | (2,0,-2,2) |
| 39.73 | 2.2689 | 3.1 | (2,-1,-1,3) |
| 43.15 | 2.0967 | 2.6 | (2,0,-2,3) |
| 44.68 | 2.0284 | 3.3 | (3,-1,-2,1) |
| 49.60 | 1.8381 | 1.6 | (1,0,-1,5) |
| 50.05 | 1.8226 | 14.1 | (2,0,-2,4) |
| 52.33 | 1.7484 | 1.7 | (3,-1,-2,3) |
| 58.25 | 1.5838 | 17.4 | (4,-2,-2,0) |
| 61.69 | 1.5035 | 1.2 | (4,-1,-3,1) |
| 65.72 | 1.4209 | 1.2 | (3,-1,-2,5) |
| 66.90 | 1.3986 | 16.4 | (2,0,-2,6) |
| 68.39 | 1.3717 | 1.7 | (4,0,-4,0) |
| 70.96 | 1.3283 | 18.2 | (4,-2,-2,4) |
| 71.44 | 1.3204 | 13.5 | (4,0,-4,2) |
| 78.44 | 1.2193 | 2.2 | (0,0,0,8) |
| 80.31 | 1.1955 | 3.1 | (4,0,-4,4) |
Energy Properties
Formation Energy/atom
0.04236
eV/atom
Energy/atom
-1.86487
eV/atom
Energy above Hull
0.0834
eV/atom
Uncorrected Energy
-1.8649
eV/atom
Volume/atom
21.19
ų
c/a Ratio
1.5396
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
0.8953
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.596%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1704
smaller = more stable mixing
VEC
2.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.063
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-1028381
Reference Citation
The crystal structure and related material properties of LiMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028381, 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_LiMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33537456
_cell_length_b 6.33537405
_cell_length_c 9.75409857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000267
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg14Ni
_chemical_formula_sum 'Li1 Mg14 Ni1'
_cell_volume 339.04888274
_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
Li Li0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.16373827 0.83186864 0.12500000 1.0
Mg Mg2 1 0.16959742 0.83479821 0.62500000 1.0
Mg Mg3 1 0.66813136 0.33626173 0.12500000 1.0
Mg Mg4 1 0.66520179 0.33040258 0.62500000 1.0
Mg Mg5 1 0.66813136 0.83186864 0.12500000 1.0
Mg Mg6 1 0.66520179 0.83479821 0.62500000 1.0
Mg Mg7 1 0.32641366 0.17358634 0.36684209 1.0
Mg Mg8 1 0.32641366 0.17358634 0.88315791 1.0
Mg Mg9 1 0.32641366 0.65282831 0.36684209 1.0
Mg Mg10 1 0.32641366 0.65282831 0.88315791 1.0
Mg Mg11 1 0.84717169 0.17358634 0.36684209 1.0
Mg Mg12 1 0.84717169 0.17358634 0.88315791 1.0
Mg Mg13 1 0.83333300 0.66666700 0.37798978 1.0
Mg Mg14 1 0.83333300 0.66666700 0.87201022 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
