LaMg6Ni
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022042 · Space group: Amm2 (#38)
Basic Information
Formula
LaMg6Ni
MP-ID
mp-1022042
Elements
3
Sites
16
Density
3.0081
g/cm³
Volume
379.16
ų
Cell a
4.9348
Å
Cell b
5.8646
Å
Cell c
13.1011
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 |
|---|---|---|---|
| 13.52 | 6.5506 | 78.2 | (0,0,2) |
| 16.56 | 5.3528 | 34.5 | (0,1,1) |
| 17.98 | 4.9348 | 50.1 | (1,0,0) |
| 22.56 | 3.9415 | 41.7 | (1,0,2) |
| 24.54 | 3.6282 | 35.7 | (1,1,1) |
| 25.43 | 3.5026 | 26.4 | (0,1,3) |
| 27.23 | 3.2753 | 9.5 | (0,0,4) |
| 30.49 | 2.9323 | 14.0 | (0,2,0) |
| 31.32 | 2.8563 | 71.1 | (1,1,3) |
| 32.82 | 2.7289 | 64.2 | (1,0,4) |
| 33.48 | 2.6764 | 48.8 | (0,2,2) |
| 35.61 | 2.5209 | 18.3 | (1,2,0) |
| 36.41 | 2.4674 | 48.6 | (2,0,0) |
| 37.60 | 2.3923 | 34.6 | (0,1,5) |
| 38.26 | 2.3527 | 100.0 | (1,2,2) |
| 39.01 | 2.3090 | 11.9 | (2,0,2) |
| 40.25 | 2.2408 | 7.5 | (2,1,1) |
| 41.33 | 2.1847 | 4.8 | (0,2,4) |
| 41.97 | 2.1527 | 29.9 | (1,1,5) |
| 44.94 | 2.0172 | 11.5 | (2,1,3) |
| 45.40 | 1.9977 | 4.3 | (1,2,4) |
| 45.42 | 1.9968 | 1.3 | (1,0,6) |
| 46.06 | 1.9708 | 4.5 | (2,0,4) |
| 47.00 | 1.9335 | 2.6 | (0,3,1) |
Energy Properties
Formation Energy/atom
0.03792
eV/atom
Energy/atom
-2.52445
eV/atom
Energy above Hull
0.1554
eV/atom
Uncorrected Energy
-2.5245
eV/atom
Volume/atom
23.70
ų
c/a Ratio
2.6548
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.725
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022042
Reference Citation
The crystal structure and related material properties of LaMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022042, 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 4.93483400
_cell_length_b 5.86459400
_cell_length_c 13.10110200
_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 379.15634482
_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 0.19732800 1.0
La La1 1 0.50000000 0.00000000 0.69732800 1.0
Mg Mg2 1 0.50000000 0.25061500 0.44331300 1.0
Mg Mg3 1 0.50000000 0.74938500 0.44331300 1.0
Mg Mg4 1 0.00000000 0.75700000 0.07689100 1.0
Mg Mg5 1 0.00000000 0.24300000 0.07689100 1.0
Mg Mg6 1 0.00000000 0.00000000 0.28430600 1.0
Mg Mg7 1 0.00000000 0.50000000 0.35908900 1.0
Mg Mg8 1 0.50000000 0.75061500 0.94331300 1.0
Mg Mg9 1 0.50000000 0.24938500 0.94331300 1.0
Mg Mg10 1 0.00000000 0.25700000 0.57689100 1.0
Mg Mg11 1 0.00000000 0.74300000 0.57689100 1.0
Mg Mg12 1 0.00000000 0.50000000 0.78430600 1.0
Mg Mg13 1 0.00000000 0.00000000 0.85908900 1.0
Ni Ni14 1 0.50000000 0.00000000 0.11886500 1.0
Ni Ni15 1 0.50000000 0.50000000 0.61886500 1.0
