LiMg6Cd
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021274 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg6Cd
MP-ID
mp-1021274
Elements
3
Sites
16
Density
2.5083
g/cm³
Volume
351.11
ų
Cell a
5.1229
Å
Cell b
6.2981
Å
Cell c
10.8821
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 |
|---|---|---|---|
| 16.26 | 5.4510 | 81.3 | (0,1,1) |
| 16.29 | 5.4410 | 15.7 | (0,0,2) |
| 17.31 | 5.1229 | 13.4 | (1,0,0) |
| 23.84 | 3.7330 | 68.3 | (1,1,1) |
| 23.86 | 3.7299 | 12.5 | (1,0,2) |
| 28.34 | 3.1490 | 4.2 | (0,2,0) |
| 28.39 | 3.1433 | 21.8 | (0,1,3) |
| 32.86 | 2.7255 | 27.5 | (0,2,2) |
| 32.92 | 2.7205 | 13.9 | (0,0,4) |
| 33.40 | 2.6827 | 5.5 | (1,2,0) |
| 33.45 | 2.6792 | 28.3 | (1,1,3) |
| 35.03 | 2.5615 | 39.1 | (2,0,0) |
| 37.37 | 2.4062 | 100.0 | (1,2,2) |
| 37.43 | 2.4027 | 49.4 | (1,0,4) |
| 38.85 | 2.3183 | 18.5 | (2,1,1) |
| 38.86 | 2.3175 | 3.7 | (2,0,2) |
| 43.92 | 2.0614 | 6.6 | (0,3,1) |
| 43.98 | 2.0587 | 2.4 | (0,2,4) |
| 44.02 | 2.0571 | 6.6 | (0,1,5) |
| 45.66 | 1.9871 | 2.3 | (2,2,0) |
| 45.69 | 1.9857 | 11.6 | (2,1,3) |
| 47.55 | 1.9123 | 10.0 | (1,3,1) |
| 47.60 | 1.9102 | 4.2 | (1,2,4) |
| 47.64 | 1.9089 | 10.0 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.02701
eV/atom
Energy/atom
-1.60847
eV/atom
Energy above Hull
0.0411
eV/atom
Uncorrected Energy
-1.6085
eV/atom
Volume/atom
21.94
ų
c/a Ratio
2.1242
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
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
0.5990
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.337%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1778
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.406
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
0.761
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-1021274
Reference Citation
The crystal structure and related material properties of LiMg6Cd were obtained from the Materials Project database (MP-ID: mp-1021274, 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_LiMg6Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12292300
_cell_length_b 6.29807700
_cell_length_c 10.88207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Cd
_chemical_formula_sum 'Li2 Mg12 Cd2'
_cell_volume 351.10523873
_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 0.00000000 0.83296400 1.0
Li Li1 1 0.50000000 0.50000000 0.33296400 1.0
Mg Mg2 1 0.50000000 0.24904800 0.58361600 1.0
Mg Mg3 1 0.50000000 0.75095200 0.58361600 1.0
Mg Mg4 1 0.00000000 0.25151200 0.41573100 1.0
Mg Mg5 1 0.00000000 0.74848800 0.41573100 1.0
Mg Mg6 1 0.00000000 0.00000000 0.66792100 1.0
Mg Mg7 1 0.00000000 0.00000000 0.16683100 1.0
Mg Mg8 1 0.50000000 0.74904800 0.08361600 1.0
Mg Mg9 1 0.50000000 0.25095200 0.08361600 1.0
Mg Mg10 1 0.00000000 0.75151200 0.91573100 1.0
Mg Mg11 1 0.00000000 0.24848800 0.91573100 1.0
Mg Mg12 1 0.00000000 0.50000000 0.16792100 1.0
Mg Mg13 1 0.00000000 0.50000000 0.66683100 1.0
Cd Cd14 1 0.50000000 0.00000000 0.33359400 1.0
Cd Cd15 1 0.50000000 0.50000000 0.83359400 1.0
