Li2Mg
Traditional Materials TRAMP-ID: mp-976885 · Space group: R32 (#155)
Basic Information
Formula
Li2Mg
MP-ID
mp-976885
Elements
2
Sites
6
Density
1.0273
g/cm³
Volume
123.46
ų
Cell a
5.9275
Å
Cell b
5.9275
Å
Cell c
5.9275
Å
α Angle
53.10
°
β Angle
53.10
°
γ Angle
53.10
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 17.47 | 5.0769 | 50.7 | (1,1,1) |
| 20.21 | 4.3939 | 26.7 | (1,0,0) |
| 22.62 | 3.9306 | 13.8 | (1,0,1) |
| 22.62 | 3.9306 | 6.9 | (1,1,0) |
| 30.51 | 2.9303 | 8.8 | (2,1,1) |
| 33.83 | 2.6495 | 42.5 | (1,0,-1) |
| 35.36 | 2.5385 | 25.1 | (2,2,2) |
| 35.37 | 2.5379 | 6.7 | (2,2,1) |
| 38.32 | 2.3489 | 100.0 | (2,1,0) |
| 39.73 | 2.2689 | 2.9 | (1,-1,1) |
| 39.73 | 2.2689 | 1.4 | (1,1,-1) |
| 41.09 | 2.1970 | 2.8 | (2,0,0) |
| 41.09 | 2.1970 | 1.4 | (0,0,2) |
| 46.17 | 1.9660 | 1.7 | (3,2,2) |
| 46.19 | 1.9653 | 1.8 | (2,0,2) |
| 49.74 | 1.8330 | 27.4 | (3,2,1) |
| 49.75 | 1.8328 | 1.6 | (3,1,1) |
| 52.00 | 1.7585 | 2.1 | (3,3,2) |
| 53.15 | 1.7234 | 1.2 | (2,-1,0) |
| 53.15 | 1.7234 | 1.2 | (2,0,-1) |
| 53.15 | 1.7234 | 1.2 | (1,0,-2) |
| 54.20 | 1.6923 | 2.3 | (3,3,3) |
| 54.24 | 1.6912 | 1.2 | (2,-1,1) |
| 54.24 | 1.6912 | 2.3 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.02718
eV/atom
Energy/atom
-3.00809
eV/atom
Energy above Hull
0.0076
eV/atom
Uncorrected Energy
-3.0081
eV/atom
Volume/atom
20.58
ų
c/a Ratio
1.0000
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
Li · 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
0.698
Family
Binary Alloy
Matrix Element
Li · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976885
Reference Citation
The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-976885, 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_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92747255
_cell_length_b 5.92747255
_cell_length_c 5.92747196
_cell_angle_alpha 53.10053943
_cell_angle_beta 53.10053943
_cell_angle_gamma 53.10054862
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mg
_chemical_formula_sum 'Li4 Mg2'
_cell_volume 123.45626207
_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 0.33198635 0.00000000 0.66801365 1.0
Li Li1 1 0.66801365 0.33198635 -0.00000000 1.0
Li Li2 1 -0.00000000 0.66801365 0.33198635 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg4 1 0.83287199 0.83287199 0.83287199 1.0
Mg Mg5 1 0.16712801 0.16712801 0.16712801 1.0
