LiMg6Cu
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1022134 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Cu
MP-ID
mp-1022134
Elements
3
Sites
16
Density
2.2392
g/cm³
Volume
320.83
ų
Cell a
4.8868
Å
Cell b
6.2297
Å
Cell c
10.5386
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 |
|---|---|---|---|
| 16.53 | 5.3628 | 44.7 | (0,1,1) |
| 16.83 | 5.2693 | 3.4 | (0,0,2) |
| 18.15 | 4.8868 | 1.9 | (1,0,0) |
| 24.65 | 3.6121 | 31.4 | (1,1,1) |
| 24.85 | 3.5831 | 1.3 | (1,0,2) |
| 29.18 | 3.0599 | 11.0 | (0,1,3) |
| 33.42 | 2.6814 | 24.3 | (0,2,2) |
| 34.03 | 2.6347 | 12.4 | (0,0,4) |
| 34.59 | 2.5934 | 13.8 | (1,1,3) |
| 36.78 | 2.4434 | 37.0 | (2,0,0) |
| 38.29 | 2.3508 | 100.0 | (1,2,2) |
| 38.83 | 2.3191 | 46.7 | (1,0,4) |
| 40.57 | 2.2235 | 9.3 | (2,1,1) |
| 44.47 | 2.0374 | 2.9 | (0,3,1) |
| 45.43 | 1.9966 | 2.8 | (0,1,5) |
| 47.63 | 1.9093 | 5.4 | (2,1,3) |
| 48.40 | 1.8805 | 5.8 | (1,3,1) |
| 48.97 | 1.8601 | 1.2 | (1,2,4) |
| 49.30 | 1.8482 | 5.3 | (1,1,5) |
| 50.54 | 1.8060 | 14.4 | (2,2,2) |
| 50.97 | 1.7915 | 7.5 | (2,0,4) |
| 51.09 | 1.7876 | 2.1 | (0,3,3) |
| 54.67 | 1.6788 | 3.5 | (1,3,3) |
| 59.03 | 1.5648 | 2.3 | (2,3,1) |
Energy Properties
Formation Energy/atom
0.02911
eV/atom
Energy/atom
-4.75205
eV/atom
Energy above Hull
0.0828
eV/atom
Uncorrected Energy
-1.9411
eV/atom
Volume/atom
20.05
ų
c/a Ratio
2.1566
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0039
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
1.6648
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.797%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2368
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.375
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
A
Score
0.773
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-1022134
Reference Citation
The crystal structure and related material properties of LiMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022134, 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_LiMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88675900
_cell_length_b 6.22973200
_cell_length_c 10.53860800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Cu
_chemical_formula_sum 'Li2 Mg12 Cu2'
_cell_volume 320.82893967
_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 0.83323700 1.0
Li Li1 1 0.50000000 0.00000000 0.33323700 1.0
Mg Mg2 1 0.50000000 0.24893100 0.08422000 1.0
Mg Mg3 1 0.50000000 0.75106900 0.08422000 1.0
Mg Mg4 1 0.00000000 0.24477700 0.91224000 1.0
Mg Mg5 1 0.00000000 0.75522300 0.91224000 1.0
Mg Mg6 1 0.00000000 0.50000000 0.17141100 1.0
Mg Mg7 1 0.00000000 0.50000000 0.66856700 1.0
Mg Mg8 1 0.50000000 0.74893100 0.58422000 1.0
Mg Mg9 1 0.50000000 0.25106900 0.58422000 1.0
Mg Mg10 1 0.00000000 0.74477700 0.41224000 1.0
Mg Mg11 1 0.00000000 0.25522300 0.41224000 1.0
Mg Mg12 1 0.00000000 0.00000000 0.67141100 1.0
Mg Mg13 1 0.00000000 0.00000000 0.16856700 1.0
Cu Cu14 1 0.50000000 0.50000000 0.33386800 1.0
Cu Cu15 1 0.50000000 0.00000000 0.83386800 1.0
