LiMg6Si
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021287 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Si
MP-ID
mp-1021287
Elements
3
Sites
16
Density
1.8110
g/cm³
Volume
331.66
ų
Cell a
4.9615
Å
Cell b
6.2123
Å
Cell c
10.7603
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 |
|---|---|---|---|
| 16.48 | 5.3802 | 3.8 | (0,0,2) |
| 16.48 | 5.3801 | 5.5 | (0,1,1) |
| 17.88 | 4.9615 | 4.1 | (1,0,0) |
| 24.40 | 3.6473 | 2.6 | (1,0,2) |
| 24.41 | 3.6473 | 6.6 | (1,1,1) |
| 28.74 | 3.1062 | 2.3 | (0,1,3) |
| 33.31 | 2.6901 | 13.5 | (0,0,4) |
| 33.31 | 2.6900 | 24.0 | (0,2,2) |
| 34.05 | 2.6328 | 1.6 | (1,1,3) |
| 34.05 | 2.6328 | 1.4 | (1,2,0) |
| 36.21 | 2.4807 | 37.8 | (2,0,0) |
| 38.05 | 2.3648 | 47.9 | (1,0,4) |
| 38.05 | 2.3648 | 100.0 | (1,2,2) |
| 40.02 | 2.2528 | 1.2 | (2,1,1) |
| 46.87 | 1.9384 | 1.1 | (2,1,3) |
| 50.01 | 1.8237 | 8.2 | (2,0,4) |
| 50.01 | 1.8237 | 14.5 | (2,2,2) |
| 59.52 | 1.5531 | 16.7 | (0,2,6) |
| 59.52 | 1.5531 | 8.3 | (0,4,0) |
| 66.35 | 1.4089 | 8.7 | (3,0,4) |
| 66.35 | 1.4089 | 18.1 | (3,2,2) |
| 69.94 | 1.3450 | 1.1 | (0,0,8) |
| 69.94 | 1.3450 | 2.8 | (0,4,4) |
| 71.69 | 1.3164 | 18.5 | (2,2,6) |
Energy Properties
Formation Energy/atom
0.04766
eV/atom
Energy/atom
-2.09197
eV/atom
Energy above Hull
0.1232
eV/atom
Uncorrected Energy
-2.1009
eV/atom
Volume/atom
20.73
ų
c/a Ratio
2.1688
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0029
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
0.125
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
0.7454
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.171%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2368
smaller = more stable mixing
VEC
2.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.875
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.791
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-1021287
Reference Citation
The crystal structure and related material properties of LiMg6Si were obtained from the Materials Project database (MP-ID: mp-1021287, 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_LiMg6Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96144900
_cell_length_b 6.21231400
_cell_length_c 10.76033100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Si
_chemical_formula_sum 'Li2 Mg12 Si2'
_cell_volume 331.65577304
_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 0.00000000 0.50000000 0.33031900 1.0
Li Li1 1 0.00000000 0.00000000 0.83031900 1.0
Mg Mg2 1 0.00000000 0.25580500 0.08554000 1.0
Mg Mg3 1 0.00000000 0.74419500 0.08554000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.33417300 1.0
Mg Mg5 1 0.50000000 0.74756300 0.41460000 1.0
Mg Mg6 1 0.50000000 0.25243700 0.41460000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16748900 1.0
Mg Mg8 1 0.00000000 0.75580500 0.58554000 1.0
Mg Mg9 1 0.00000000 0.24419500 0.58554000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.83417300 1.0
Mg Mg11 1 0.50000000 0.24756300 0.91460000 1.0
Mg Mg12 1 0.50000000 0.75243700 0.91460000 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66748900 1.0
Si Si14 1 0.50000000 0.50000000 0.16773900 1.0
Si Si15 1 0.50000000 0.00000000 0.66773900 1.0
