Basic Information
Formula
LaMg14Ni
MP-ID
mp-1028359
Elements
3
Sites
16
Density
2.4056
g/cm³
Volume
371.27
ų
Cell a
6.4725
Å
Cell b
6.4725
Å
Cell c
10.2333
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 |
|---|---|---|---|
| 8.64 | 10.2333 | 5.1 | (0,0,0,1) |
| 15.81 | 5.6054 | 40.6 | (1,0,-1,0) |
| 17.33 | 5.1166 | 11.2 | (0,0,0,2) |
| 18.04 | 4.9162 | 10.0 | (1,0,-1,1) |
| 23.54 | 3.7790 | 18.6 | (1,0,-1,2) |
| 23.54 | 3.7790 | 9.3 | (0,1,-1,2) |
| 26.12 | 3.4111 | 2.7 | (0,0,0,3) |
| 27.56 | 3.2363 | 10.3 | (2,-1,-1,0) |
| 28.94 | 3.0856 | 5.4 | (2,-1,-1,1) |
| 30.68 | 2.9140 | 6.5 | (1,0,-1,3) |
| 31.93 | 2.8027 | 29.4 | (2,0,-2,0) |
| 32.74 | 2.7351 | 12.7 | (2,-1,-1,2) |
| 33.14 | 2.7031 | 3.6 | (2,0,-2,1) |
| 35.08 | 2.5583 | 22.6 | (0,0,0,4) |
| 36.56 | 2.4581 | 100.0 | (2,0,-2,2) |
| 38.69 | 2.3274 | 8.4 | (1,0,-1,4) |
| 41.71 | 2.1655 | 1.2 | (2,0,-2,3) |
| 42.68 | 2.1186 | 1.8 | (3,-1,-2,0) |
| 42.68 | 2.1186 | 3.5 | (2,1,-3,0) |
| 43.63 | 2.0746 | 1.9 | (3,-1,-2,1) |
| 45.18 | 2.0070 | 5.8 | (2,-1,-1,4) |
| 46.39 | 1.9575 | 11.5 | (3,-1,-2,2) |
| 48.16 | 1.8895 | 12.0 | (2,0,-2,4) |
| 48.16 | 1.8895 | 6.0 | (0,2,-2,4) |
Energy Properties
Formation Energy/atom
0.08489
eV/atom
Energy/atom
-2.01153
eV/atom
Energy above Hull
0.1436
eV/atom
Uncorrected Energy
-2.0115
eV/atom
Volume/atom
23.20
ų
c/a Ratio
1.5810
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3597
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000970
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
0.4572
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.848%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1570
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.344
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-1028359
Reference Citation
The crystal structure and related material properties of LaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028359, 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_LaMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47254309
_cell_length_b 6.47254255
_cell_length_c 10.23328096
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000280
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg14Ni
_chemical_formula_sum 'La1 Mg14 Ni1'
_cell_volume 371.27472256
_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
La La0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15750957 0.82875428 0.12500000 1.0
Mg Mg2 1 0.18360907 0.84180404 0.62500000 1.0
Mg Mg3 1 0.67124572 0.34249043 0.12500000 1.0
Mg Mg4 1 0.65819596 0.31639093 0.62500000 1.0
Mg Mg5 1 0.67124572 0.82875428 0.12500000 1.0
Mg Mg6 1 0.65819596 0.84180404 0.62500000 1.0
Mg Mg7 1 0.32793675 0.17206325 0.35170657 1.0
Mg Mg8 1 0.32793675 0.17206325 0.89829343 1.0
Mg Mg9 1 0.32793675 0.65587451 0.35170657 1.0
Mg Mg10 1 0.32793675 0.65587451 0.89829343 1.0
Mg Mg11 1 0.84412549 0.17206325 0.35170657 1.0
Mg Mg12 1 0.84412549 0.17206325 0.89829343 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38765510 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86234490 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
