Basic Information
Formula
LiMg
MP-ID
mp-976262
Elements
2
Sites
6
Density
1.2737
g/cm³
Volume
122.20
ų
Cell a
5.6568
Å
Cell b
5.6568
Å
Cell c
7.1566
Å
α Angle
71.96
°
β Angle
71.96
°
γ Angle
34.34
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 13.08 | 6.7702 | 96.4 | (0,0,1) |
| 18.04 | 4.9182 | 15.1 | (1,1,1) |
| 25.00 | 3.5624 | 31.6 | (1,1,-1) |
| 26.33 | 3.3851 | 1.1 | (0,0,2) |
| 26.45 | 3.3698 | 3.2 | (1,1,2) |
| 29.86 | 2.9925 | 55.4 | (1,0,1) |
| 32.33 | 2.7692 | 7.5 | (1,0,-1) |
| 33.21 | 2.6981 | 27.0 | (2,2,1) |
| 36.27 | 2.4771 | 54.5 | (1,1,-2) |
| 36.54 | 2.4591 | 47.3 | (2,2,2) |
| 36.81 | 2.4415 | 100.0 | (1,0,2) |
| 37.00 | 2.4293 | 8.3 | (2,1,1) |
| 37.71 | 2.3855 | 97.5 | (2,1,0) |
| 38.01 | 2.3674 | 22.3 | (1,1,3) |
| 39.95 | 2.2567 | 1.5 | (0,0,3) |
| 41.05 | 2.1990 | 1.2 | (2,1,2) |
| 41.61 | 2.1704 | 1.8 | (2,2,-1) |
| 42.96 | 2.1052 | 14.4 | (2,1,-1) |
| 47.00 | 1.9335 | 1.8 | (1,0,3) |
| 48.86 | 1.8640 | 1.2 | (2,1,3) |
| 49.13 | 1.8544 | 1.8 | (1,1,-3) |
| 50.28 | 1.8145 | 1.5 | (3,2,1) |
| 51.05 | 1.7891 | 15.9 | (1,1,4) |
| 51.92 | 1.7613 | 1.9 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.04101
eV/atom
Energy/atom
-3.31901
eV/atom
Energy above Hull
0.0112
eV/atom
Uncorrected Energy
-3.3190
eV/atom
Volume/atom
20.37
ų
c/a Ratio
1.2651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
25.743
GPa
GVRH
18.660
GPa
Young's Modulus E
45.086
GPa
Poisson Ratio ν
0.208
Pugh Ratio K/G
1.380
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
1.052
Lame λ
13.303
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.617
Family
Binary Alloy
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976262
Reference Citation
The crystal structure and related material properties of LiMg were obtained from the Materials Project database (MP-ID: mp-976262, 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_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65682100
_cell_length_b 5.65682100
_cell_length_c 7.15659339
_cell_angle_alpha 71.95892554
_cell_angle_beta 71.95892554
_cell_angle_gamma 34.33834633
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 122.20410265
_cell_formula_units_Z 3
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 0.15752177 0.15752177 0.15089501 1.0
Li Li1 1 0.50000000 0.50000000 -0.00000000 1.0
Li Li2 1 0.84247823 0.84247823 0.84910499 1.0
Mg Mg3 1 0.17442276 0.17442276 0.68681728 1.0
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg5 1 0.82557724 0.82557724 0.31318272 1.0
