LiMg3
传统材料 TRAMP-ID: mp-1094665 · Space group: P-6m2 (#187)
Basic Information
Formula
LiMg3
MP-ID
mp-1094665
Elements
2
Sites
4
Density
1.5283
g/cm³
Volume
86.76
ų
Cell a
3.1462
Å
Cell b
3.1462
Å
Cell c
10.1216
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
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 |
|---|---|---|---|
| 8.74 | 10.1216 | 52.9 | (0,0,0,1) |
| 17.52 | 5.0608 | 14.4 | (0,0,0,2) |
| 26.42 | 3.3739 | 9.7 | (0,0,0,3) |
| 32.87 | 2.7247 | 14.1 | (1,-1,0,0) |
| 32.87 | 2.7247 | 28.2 | (1,0,-1,0) |
| 34.08 | 2.6310 | 6.1 | (1,-1,0,1) |
| 34.08 | 2.6310 | 12.2 | (1,0,-1,1) |
| 35.48 | 2.5304 | 37.6 | (0,0,0,4) |
| 37.49 | 2.3991 | 50.0 | (1,-1,0,2) |
| 37.49 | 2.3991 | 100.0 | (1,0,-1,2) |
| 42.65 | 2.1198 | 2.2 | (1,-1,0,3) |
| 42.65 | 2.1197 | 4.4 | (1,0,-1,3) |
| 49.14 | 1.8541 | 8.4 | (1,-1,0,4) |
| 49.14 | 1.8541 | 16.9 | (1,0,-1,4) |
| 56.64 | 1.6249 | 2.2 | (1,-1,0,5) |
| 56.64 | 1.6249 | 4.5 | (1,0,-1,5) |
| 58.69 | 1.5731 | 16.9 | (2,-1,-1,0) |
| 58.69 | 1.5731 | 8.4 | (1,1,-2,0) |
| 59.47 | 1.5544 | 1.5 | (2,-1,-1,1) |
| 61.75 | 1.5022 | 1.7 | (2,-1,-1,2) |
| 64.44 | 1.4459 | 1.3 | (0,0,0,7) |
| 65.03 | 1.4343 | 8.8 | (1,-1,0,6) |
| 65.03 | 1.4343 | 17.6 | (1,0,-1,6) |
| 65.47 | 1.4257 | 2.7 | (2,-1,-1,3) |
Energy Properties
Formation Energy/atom
-0.02047
eV/atom
Energy/atom
-3.74412
eV/atom
Energy above Hull
0.0213
eV/atom
Uncorrected Energy
-3.7441
eV/atom
Volume/atom
21.69
ų
c/a Ratio
3.2171
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.917
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-1094665
Reference Citation
The crystal structure and related material properties of LiMg3 were obtained from the Materials Project database (MP-ID: mp-1094665, 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_LiMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14617359
_cell_length_b 3.14617359
_cell_length_c 10.12160043
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00034131
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg3
_chemical_formula_sum 'Li1 Mg3'
_cell_volume 86.76482381
_cell_formula_units_Z 1
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
Mg Mg1 1 0.66666700 0.33333300 -0.00000000 1.0
Mg Mg2 1 -0.00000000 0.00000000 0.74256510 1.0
Mg Mg3 1 -0.00000000 0.00000000 0.25743490 1.0
