LiMg2
Traditional Materials TRAMP-ID: mp-1094156 · Space group: P-62m (#189)
Basic Information
Formula
LiMg2
MP-ID
mp-1094156
Elements
2
Sites
6
Density
1.4395
g/cm³
Volume
128.16
ų
Cell a
5.4150
Å
Cell b
5.4150
Å
Cell c
5.0468
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.57 | 5.0468 | 30.7 | (0,0,0,1) |
| 18.92 | 4.6895 | 16.7 | (1,0,-1,0) |
| 25.94 | 3.4354 | 20.2 | (1,0,-1,1) |
| 33.09 | 2.7075 | 48.3 | (2,-1,-1,0) |
| 35.58 | 2.5234 | 37.7 | (0,0,0,2) |
| 37.70 | 2.3859 | 50.0 | (1,1,-2,1) |
| 37.70 | 2.3859 | 100.0 | (2,-1,-1,1) |
| 38.39 | 2.3448 | 4.0 | (2,0,-2,0) |
| 40.60 | 2.2221 | 3.0 | (1,0,-1,2) |
| 40.60 | 2.2221 | 1.5 | (1,-1,0,2) |
| 42.51 | 2.1265 | 2.2 | (2,0,-2,1) |
| 42.51 | 2.1265 | 1.1 | (2,-2,0,1) |
| 49.37 | 1.8460 | 30.0 | (2,-1,-1,2) |
| 51.56 | 1.7725 | 1.8 | (3,-1,-2,0) |
| 53.34 | 1.7177 | 1.9 | (2,0,-2,2) |
| 54.55 | 1.6823 | 1.4 | (0,0,0,3) |
| 54.90 | 1.6723 | 1.3 | (2,1,-3,1) |
| 54.90 | 1.6723 | 2.6 | (3,-1,-2,1) |
| 58.27 | 1.5835 | 1.9 | (1,0,-1,3) |
| 59.10 | 1.5632 | 16.3 | (3,0,-3,0) |
| 59.10 | 1.5632 | 8.1 | (3,-3,0,0) |
| 62.17 | 1.4932 | 3.6 | (3,0,-3,1) |
| 62.17 | 1.4932 | 1.8 | (3,-3,0,1) |
| 64.22 | 1.4504 | 1.8 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.01991
eV/atom
Energy/atom
-3.59502
eV/atom
Energy above Hull
0.0358
eV/atom
Uncorrected Energy
-3.5950
eV/atom
Volume/atom
21.36
ų
c/a Ratio
0.9320
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.889
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094156
Reference Citation
The crystal structure and related material properties of LiMg2 were obtained from the Materials Project database (MP-ID: mp-1094156, 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_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41499563
_cell_length_b 5.41499563
_cell_length_c 5.04684482
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998647
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 128.15833709
_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 0.66666700 0.33333300 0.50000000 1.0
Li Li1 1 0.33333300 0.66666700 0.50000000 1.0
Mg Mg2 1 0.66145682 0.00000000 0.00000000 1.0
Mg Mg3 1 0.33854318 0.33854318 -0.00000000 1.0
Mg Mg4 1 0.00000000 0.66145682 0.00000000 1.0
Mg Mg5 1 -0.00000000 0.00000000 0.50000000 1.0
