LiMg6Sn
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021403 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Sn
MP-ID
mp-1021403
Elements
3
Sites
16
Density
2.5108
g/cm³
Volume
359.10
ų
Cell a
5.1139
Å
Cell b
6.3777
Å
Cell c
11.0104
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 |
|---|---|---|---|
| 16.06 | 5.5187 | 44.3 | (0,1,1) |
| 16.10 | 5.5052 | 34.1 | (0,0,2) |
| 17.34 | 5.1139 | 34.9 | (1,0,0) |
| 23.72 | 3.7510 | 58.0 | (1,1,1) |
| 23.75 | 3.7468 | 19.2 | (1,0,2) |
| 27.98 | 3.1888 | 4.6 | (0,2,0) |
| 28.05 | 3.1810 | 22.4 | (0,1,3) |
| 32.45 | 2.7594 | 34.9 | (0,2,2) |
| 32.53 | 2.7526 | 16.5 | (0,0,4) |
| 33.11 | 2.7059 | 14.7 | (1,2,0) |
| 33.17 | 2.7011 | 12.1 | (1,1,3) |
| 35.10 | 2.5569 | 36.8 | (2,0,0) |
| 37.02 | 2.4284 | 100.0 | (1,2,2) |
| 37.09 | 2.4238 | 50.8 | (1,0,4) |
| 38.82 | 2.3200 | 10.7 | (2,1,1) |
| 38.83 | 2.3190 | 8.1 | (2,0,2) |
| 43.35 | 2.0873 | 4.2 | (0,3,1) |
| 43.43 | 2.0837 | 6.3 | (0,2,4) |
| 43.48 | 2.0815 | 4.1 | (0,1,5) |
| 45.47 | 1.9948 | 2.7 | (2,2,0) |
| 45.51 | 1.9929 | 12.4 | (2,1,3) |
| 47.02 | 1.9326 | 9.5 | (1,3,1) |
| 47.10 | 1.9297 | 6.1 | (1,2,4) |
| 47.14 | 1.9279 | 9.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.05330
eV/atom
Energy/atom
-2.01596
eV/atom
Energy above Hull
0.0634
eV/atom
Uncorrected Energy
-2.0160
eV/atom
Volume/atom
22.44
ų
c/a Ratio
2.1531
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.6351
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.337%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2546
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.820
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.831
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-1021403
Reference Citation
The crystal structure and related material properties of LiMg6Sn were obtained from the Materials Project database (MP-ID: mp-1021403, 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_LiMg6Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11385100
_cell_length_b 6.37766700
_cell_length_c 11.01038300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Sn
_chemical_formula_sum 'Li2 Mg12 Sn2'
_cell_volume 359.09746214
_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
Li Li0 1 0.50000000 0.50000000 0.16666300 1.0
Li Li1 1 0.50000000 0.00000000 0.66666300 1.0
Mg Mg2 1 0.00000000 0.25080000 0.08414300 1.0
Mg Mg3 1 0.00000000 0.74920000 0.08414300 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83277400 1.0
Mg Mg5 1 0.50000000 0.25128900 0.91739200 1.0
Mg Mg6 1 0.50000000 0.74871100 0.91739200 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66603300 1.0
Mg Mg8 1 0.00000000 0.75080000 0.58414300 1.0
Mg Mg9 1 0.00000000 0.24920000 0.58414300 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33277400 1.0
Mg Mg11 1 0.50000000 0.75128900 0.41739200 1.0
Mg Mg12 1 0.50000000 0.24871100 0.41739200 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16603300 1.0
Sn Sn14 1 0.00000000 0.50000000 0.33145900 1.0
Sn Sn15 1 0.00000000 0.00000000 0.83145900 1.0
