LiMg6Sb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021277 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Sb
MP-ID
mp-1021277
Elements
3
Sites
16
Density
2.5286
g/cm³
Volume
360.57
ų
Cell a
5.0818
Å
Cell b
6.4295
Å
Cell c
11.0357
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 |
|---|---|---|---|
| 15.95 | 5.5554 | 45.9 | (0,1,1) |
| 16.06 | 5.5178 | 34.6 | (0,0,2) |
| 17.45 | 5.0818 | 35.8 | (1,0,0) |
| 23.73 | 3.7496 | 60.8 | (1,1,1) |
| 23.80 | 3.7380 | 20.8 | (1,0,2) |
| 27.75 | 3.2148 | 4.8 | (0,2,0) |
| 27.94 | 3.1929 | 23.1 | (0,1,3) |
| 32.23 | 2.7777 | 36.7 | (0,2,2) |
| 32.45 | 2.7589 | 15.9 | (0,0,4) |
| 32.97 | 2.7168 | 14.9 | (1,2,0) |
| 33.14 | 2.7036 | 12.1 | (1,1,3) |
| 35.32 | 2.5409 | 36.3 | (2,0,0) |
| 36.88 | 2.4374 | 100.0 | (1,2,2) |
| 37.08 | 2.4246 | 52.0 | (1,0,4) |
| 38.98 | 2.3107 | 10.1 | (2,1,1) |
| 39.03 | 2.3079 | 7.6 | (2,0,2) |
| 42.99 | 2.1039 | 4.4 | (0,3,1) |
| 43.21 | 2.0936 | 6.6 | (0,2,4) |
| 43.34 | 2.0876 | 4.3 | (0,1,5) |
| 45.50 | 1.9934 | 2.5 | (2,2,0) |
| 45.63 | 1.9882 | 12.0 | (2,1,3) |
| 46.73 | 1.9439 | 8.9 | (1,3,1) |
| 46.94 | 1.9358 | 5.3 | (1,2,4) |
| 47.06 | 1.9310 | 8.8 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.10037
eV/atom
Energy/atom
-2.07796
eV/atom
Energy above Hull
0.1307
eV/atom
Uncorrected Energy
-2.0540
eV/atom
Volume/atom
22.54
ų
c/a Ratio
2.1716
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0032
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
0.4039
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.359%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2818
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.052
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
B
Score
0.741
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-1021277
Reference Citation
The crystal structure and related material properties of LiMg6Sb were obtained from the Materials Project database (MP-ID: mp-1021277, 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_LiMg6Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08177300
_cell_length_b 6.42949600
_cell_length_c 11.03566000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Sb
_chemical_formula_sum 'Li2 Mg12 Sb2'
_cell_volume 360.57075865
_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 0.33445800 1.0
Li Li1 1 0.00000000 0.00000000 0.83445800 1.0
Mg Mg2 1 0.00000000 0.24514700 0.08074000 1.0
Mg Mg3 1 0.00000000 0.75485300 0.08074000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83477200 1.0
Mg Mg5 1 0.50000000 0.24860000 0.91576100 1.0
Mg Mg6 1 0.50000000 0.75140000 0.91576100 1.0
Mg Mg7 1 0.50000000 0.50000000 0.66703200 1.0
Mg Mg8 1 0.00000000 0.74514700 0.58074000 1.0
Mg Mg9 1 0.00000000 0.25485300 0.58074000 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33477200 1.0
Mg Mg11 1 0.50000000 0.74860000 0.41576100 1.0
Mg Mg12 1 0.50000000 0.25140000 0.41576100 1.0
Mg Mg13 1 0.50000000 0.00000000 0.16703200 1.0
Sb Sb14 1 0.50000000 0.50000000 0.17073700 1.0
Sb Sb15 1 0.50000000 0.00000000 0.67073700 1.0
