LiMg
传统材料 TRAMP-ID: mp-976244 · Space group: Cm (#8)
Basic Information
Formula
LiMg
MP-ID
mp-976244
Elements
2
Sites
6
Density
1.2823
g/cm³
Volume
121.39
ų
Cell a
5.7203
Å
Cell b
5.7203
Å
Cell c
6.7465
Å
α Angle
72.61
°
β Angle
72.61
°
γ Angle
35.39
°
Space Group
Cm
Point Group
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 |
|---|---|---|---|
| 13.82 | 6.4058 | 21.2 | (0,0,1) |
| 17.14 | 5.1745 | 40.7 | (1,1,0) |
| 18.35 | 4.8345 | 16.2 | (1,1,1) |
| 25.29 | 3.5213 | 8.5 | (1,1,-1) |
| 27.05 | 3.2961 | 39.1 | (1,0,0) |
| 27.78 | 3.2114 | 18.2 | (1,1,2) |
| 27.86 | 3.2029 | 17.4 | (0,0,2) |
| 29.21 | 3.0578 | 13.1 | (1,0,1) |
| 31.75 | 2.8185 | 7.5 | (1,0,-1) |
| 33.02 | 2.7127 | 5.2 | (2,2,1) |
| 34.67 | 2.5873 | 13.9 | (2,2,0) |
| 36.24 | 2.4791 | 3.0 | (2,1,1) |
| 36.70 | 2.4489 | 100.0 | (2,1,0) |
| 37.13 | 2.4211 | 96.8 | (1,0,2) |
| 37.20 | 2.4172 | 47.3 | (2,2,2) |
| 37.37 | 2.4064 | 47.2 | (1,1,-2) |
| 40.32 | 2.2367 | 4.4 | (1,1,3) |
| 41.11 | 2.1957 | 7.9 | (2,1,2) |
| 41.22 | 2.1902 | 8.2 | (1,0,-2) |
| 41.54 | 2.1738 | 1.6 | (2,2,-1) |
| 42.33 | 2.1353 | 1.9 | (0,0,3) |
| 42.35 | 2.1344 | 3.1 | (2,1,-1) |
| 49.34 | 1.8469 | 2.3 | (3,2,1) |
| 50.03 | 1.8231 | 2.7 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.04613
eV/atom
Energy/atom
-3.32414
eV/atom
Energy above Hull
0.0061
eV/atom
Uncorrected Energy
-3.3241
eV/atom
Volume/atom
20.23
ų
c/a Ratio
1.1794
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0015
μB
Mag. Ordering
Unknown
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
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.620
Family
Binary Alloy
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976244
Reference Citation
The crystal structure and related material properties of LiMg were obtained from the Materials Project database (MP-ID: mp-976244, 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_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72028511
_cell_length_b 5.72028511
_cell_length_c 6.74646526
_cell_angle_alpha 72.60784614
_cell_angle_beta 72.60784614
_cell_angle_gamma 35.38753777
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 121.38507604
_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 0.97052053 0.97052053 0.05171123 1.0
Li Li1 1 0.63254642 0.63254642 0.72791964 1.0
Li Li2 1 0.98161079 0.98161079 0.55614002 1.0
Mg Mg3 1 0.30816158 0.30816158 0.87600641 1.0
Mg Mg4 1 0.30998164 0.30998164 0.39730014 1.0
Mg Mg5 1 0.63051204 0.63051204 0.22425556 1.0
