Basic Information
Formula
LiMg14Ni
MP-ID
mp-1028360
Elements
3
Sites
16
Density
1.9923
g/cm³
Volume
338.31
ų
Cell a
6.2826
Å
Cell b
6.3884
Å
Cell c
9.7888
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.56
°
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 |
|---|---|---|---|
| 9.03 | 9.7888 | 12.0 | (0,0,1) |
| 16.11 | 5.5011 | 25.9 | (1,-1,0) |
| 16.39 | 5.4100 | 2.8 | (1,0,0) |
| 18.12 | 4.8944 | 1.1 | (0,0,2) |
| 18.50 | 4.7957 | 34.5 | (1,-1,1) |
| 18.74 | 4.7350 | 2.8 | (1,0,1) |
| 24.34 | 3.6566 | 13.5 | (1,-1,2) |
| 28.42 | 3.1407 | 5.7 | (2,-1,0) |
| 29.88 | 2.9905 | 4.2 | (2,-1,1) |
| 29.88 | 2.9905 | 4.2 | (1,1,1) |
| 31.89 | 2.8064 | 6.2 | (1,-1,3) |
| 32.03 | 2.7941 | 1.7 | (1,0,3) |
| 32.55 | 2.7505 | 22.0 | (2,-2,0) |
| 32.55 | 2.7505 | 22.0 | (0,2,0) |
| 33.12 | 2.7050 | 28.3 | (2,0,0) |
| 33.91 | 2.6433 | 3.3 | (2,-1,2) |
| 33.91 | 2.6433 | 3.3 | (1,1,2) |
| 36.72 | 2.4472 | 65.1 | (0,0,4) |
| 37.51 | 2.3978 | 100.0 | (2,-2,2) |
| 37.51 | 2.3978 | 100.0 | (0,2,2) |
| 38.01 | 2.3675 | 85.4 | (2,0,2) |
| 39.48 | 2.2826 | 1.6 | (1,-2,3) |
| 39.84 | 2.2628 | 6.6 | (2,-1,3) |
| 40.34 | 2.2359 | 4.8 | (1,-1,4) |
Energy Properties
Formation Energy/atom
0.03867
eV/atom
Energy/atom
-1.86856
eV/atom
Energy above Hull
0.0797
eV/atom
Uncorrected Energy
-1.8686
eV/atom
Volume/atom
21.14
ų
c/a Ratio
1.5581
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-1028360
Reference Citation
The crystal structure and related material properties of LiMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028360, 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 6.28257080
_cell_length_b 6.38836264
_cell_length_c 9.78883629
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.55861396
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg14Ni
_chemical_formula_sum 'Li1 Mg14 Ni1'
_cell_volume 338.31121582
_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 0.16616739 0.83308320 0.12500000 1.0
Mg Mg1 1 0.17105062 0.33552481 0.62500000 1.0
Mg Mg2 1 0.17411452 0.83705676 0.62500000 1.0
Mg Mg3 1 0.68936208 0.34830125 0.12500000 1.0
Mg Mg4 1 0.66429366 0.32910827 0.62500000 1.0
Mg Mg5 1 0.68936208 0.84105982 0.12500000 1.0
Mg Mg6 1 0.66429366 0.83518439 0.62500000 1.0
Mg Mg7 1 0.31903062 0.16766387 0.35418971 1.0
Mg Mg8 1 0.31903062 0.16766387 0.89581029 1.0
Mg Mg9 1 0.31903062 0.65136775 0.35418971 1.0
Mg Mg10 1 0.31903062 0.65136775 0.89581029 1.0
Mg Mg11 1 0.84025057 0.17012579 0.36445600 1.0
Mg Mg12 1 0.84025057 0.17012579 0.88554400 1.0
Mg Mg13 1 0.83211046 0.66605573 0.37879051 1.0
Mg Mg14 1 0.83211046 0.66605573 0.87120949 1.0
Ni Ni15 1 0.16051144 0.33025522 0.12500000 1.0
