Basic Information
Formula
LaMg6Ni
MP-ID
mp-1022061
Elements
3
Sites
16
Density
3.0842
g/cm³
Volume
369.81
ų
Cell a
4.8348
Å
Cell b
6.2660
Å
Cell c
12.2069
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 14.51 | 6.1034 | 20.1 | (0,0,2) |
| 15.90 | 5.5745 | 100.0 | (0,1,1) |
| 18.35 | 4.8348 | 9.9 | (1,0,0) |
| 23.47 | 3.7898 | 49.1 | (1,0,2) |
| 24.37 | 3.6525 | 43.1 | (1,1,1) |
| 26.11 | 3.4126 | 8.6 | (0,1,3) |
| 28.49 | 3.1330 | 15.5 | (0,2,0) |
| 29.27 | 3.0517 | 6.6 | (0,0,4) |
| 32.10 | 2.7880 | 63.0 | (1,1,3) |
| 32.11 | 2.7873 | 49.5 | (0,2,2) |
| 34.10 | 2.6292 | 4.3 | (1,2,0) |
| 34.76 | 2.5806 | 70.9 | (1,0,4) |
| 37.19 | 2.4174 | 42.7 | (2,0,0) |
| 37.24 | 2.4147 | 98.2 | (1,2,2) |
| 39.62 | 2.2748 | 19.8 | (0,1,5) |
| 40.12 | 2.2475 | 3.4 | (2,0,2) |
| 40.68 | 2.2178 | 19.2 | (2,1,1) |
| 41.30 | 2.1861 | 5.1 | (0,2,4) |
| 43.98 | 2.0588 | 7.8 | (0,3,1) |
| 43.99 | 2.0584 | 13.3 | (1,1,5) |
| 44.53 | 2.0345 | 6.8 | (0,0,6) |
| 45.54 | 1.9919 | 15.4 | (1,2,4) |
| 46.01 | 1.9726 | 3.9 | (2,1,3) |
| 47.51 | 1.9139 | 7.5 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.05813
eV/atom
Energy/atom
-2.50424
eV/atom
Energy above Hull
0.1756
eV/atom
Uncorrected Energy
-2.5042
eV/atom
Volume/atom
23.11
ų
c/a Ratio
2.5248
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.4206
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.103%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2194
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022061
Reference Citation
The crystal structure and related material properties of LaMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022061, 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_LaMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83480300
_cell_length_b 6.26603800
_cell_length_c 12.20685600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMg6Ni
_chemical_formula_sum 'La2 Mg12 Ni2'
_cell_volume 369.80742664
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.20385600 1.0
La La1 1 0.50000000 0.00000000 0.70385600 1.0
Mg Mg2 1 0.00000000 0.75609100 0.05657300 1.0
Mg Mg3 1 0.00000000 0.24390900 0.05657300 1.0
Mg Mg4 1 0.00000000 0.00000000 0.31231700 1.0
Mg Mg5 1 0.50000000 0.25235000 0.42820800 1.0
Mg Mg6 1 0.50000000 0.74765000 0.42820800 1.0
Mg Mg7 1 0.50000000 0.00000000 0.15045500 1.0
Mg Mg8 1 0.00000000 0.25609100 0.55657300 1.0
Mg Mg9 1 0.00000000 0.74390900 0.55657300 1.0
Mg Mg10 1 0.00000000 0.50000000 0.81231700 1.0
Mg Mg11 1 0.50000000 0.75235000 0.92820800 1.0
Mg Mg12 1 0.50000000 0.24765000 0.92820800 1.0
Mg Mg13 1 0.50000000 0.50000000 0.65045500 1.0
Ni Ni14 1 0.00000000 0.50000000 0.36381000 1.0
Ni Ni15 1 0.00000000 0.00000000 0.86381000 1.0
