LiMg6Fe
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022353 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Fe
MP-ID
mp-1022353
Elements
3
Sites
16
Density
2.1316
g/cm³
Volume
325.02
ų
Cell a
4.8819
Å
Cell b
6.3215
Å
Cell c
10.5319
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 |
|---|---|---|---|
| 16.35 | 5.4201 | 38.8 | (0,1,1) |
| 16.84 | 5.2660 | 1.9 | (0,0,2) |
| 24.54 | 3.6274 | 22.9 | (1,1,1) |
| 29.10 | 3.0691 | 8.5 | (0,1,3) |
| 33.05 | 2.7101 | 22.7 | (0,2,2) |
| 34.05 | 2.6330 | 12.8 | (0,0,4) |
| 34.52 | 2.5983 | 10.3 | (1,1,3) |
| 36.82 | 2.4409 | 35.7 | (2,0,0) |
| 37.97 | 2.3694 | 100.0 | (1,2,2) |
| 38.86 | 2.3174 | 43.4 | (1,0,4) |
| 40.53 | 2.2256 | 7.4 | (2,1,1) |
| 43.81 | 2.0662 | 1.9 | (0,3,1) |
| 45.38 | 1.9984 | 1.9 | (0,1,5) |
| 47.60 | 1.9104 | 4.1 | (2,1,3) |
| 47.80 | 1.9028 | 5.1 | (1,3,1) |
| 49.27 | 1.8494 | 4.3 | (1,1,5) |
| 50.31 | 1.8137 | 13.1 | (2,2,2) |
| 50.52 | 1.8067 | 1.6 | (0,3,3) |
| 51.02 | 1.7901 | 7.7 | (2,0,4) |
| 54.13 | 1.6944 | 2.8 | (1,3,3) |
| 58.39 | 1.5804 | 8.6 | (0,4,0) |
| 58.53 | 1.5771 | 1.5 | (2,3,1) |
| 59.29 | 1.5586 | 1.7 | (3,1,1) |
| 59.81 | 1.5463 | 1.5 | (2,1,5) |
Energy Properties
Formation Energy/atom
0.16661
eV/atom
Energy/atom
-2.35361
eV/atom
Energy above Hull
0.1913
eV/atom
Uncorrected Energy
-2.3536
eV/atom
Volume/atom
20.31
ų
c/a Ratio
2.1574
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0092
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015410
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
2.0748
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.223%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2164
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.875
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
0.661
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-1022353
Reference Citation
The crystal structure and related material properties of LiMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022353, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LiMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88184700
_cell_length_b 6.32150300
_cell_length_c 10.53194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Fe
_chemical_formula_sum 'Li2 Mg12 Fe2'
_cell_volume 325.02209769
_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 0.83526300 1.0
Li Li1 1 0.50000000 0.00000000 0.33526300 1.0
Mg Mg2 1 0.50000000 0.25089400 0.08484000 1.0
Mg Mg3 1 0.50000000 0.74910600 0.08484000 1.0
Mg Mg4 1 0.00000000 0.24051000 0.90995600 1.0
Mg Mg5 1 0.00000000 0.75949000 0.90995600 1.0
Mg Mg6 1 0.00000000 0.50000000 0.17218500 1.0
Mg Mg7 1 0.00000000 0.50000000 0.66795400 1.0
Mg Mg8 1 0.50000000 0.75089400 0.58484000 1.0
Mg Mg9 1 0.50000000 0.24910600 0.58484000 1.0
Mg Mg10 1 0.00000000 0.74051000 0.40995600 1.0
Mg Mg11 1 0.00000000 0.25949000 0.40995600 1.0
Mg Mg12 1 0.00000000 0.00000000 0.67218500 1.0
Mg Mg13 1 0.00000000 0.00000000 0.16795400 1.0
Fe Fe14 1 0.50000000 0.50000000 0.33500900 1.0
Fe Fe15 1 0.50000000 0.00000000 0.83500900 1.0
