LiMg
传统材料 TRAMP-ID: mp-1094580 · Space group: P-6m2 (#187)
Basic Information
Formula
LiMg
MP-ID
mp-1094580
Elements
2
Sites
6
Density
1.2025
g/cm³
Volume
129.44
ų
Cell a
3.1359
Å
Cell b
3.1359
Å
Cell c
15.1983
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
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 |
|---|---|---|---|
| 5.82 | 15.1983 | 100.0 | (0,0,0,1) |
| 17.51 | 5.0661 | 2.4 | (0,0,0,3) |
| 29.38 | 3.0397 | 3.5 | (0,0,0,5) |
| 32.98 | 2.7159 | 5.7 | (1,0,-1,0) |
| 32.98 | 2.7157 | 2.8 | (1,-1,0,0) |
| 33.52 | 2.6736 | 1.8 | (1,0,-1,1) |
| 35.09 | 2.5575 | 5.6 | (1,0,-1,2) |
| 35.09 | 2.5573 | 2.8 | (1,-1,0,2) |
| 35.44 | 2.5331 | 8.0 | (0,0,0,6) |
| 37.58 | 2.3937 | 20.9 | (1,0,-1,3) |
| 37.58 | 2.3935 | 10.4 | (1,-1,0,3) |
| 40.84 | 2.2095 | 2.5 | (1,0,-1,4) |
| 40.84 | 2.2094 | 1.3 | (1,-1,0,4) |
| 44.75 | 2.0253 | 1.1 | (1,0,-1,5) |
| 49.19 | 1.8524 | 3.5 | (1,0,-1,6) |
| 49.19 | 1.8524 | 1.7 | (1,-1,0,6) |
| 58.90 | 1.5681 | 1.8 | (1,1,-2,0) |
| 58.90 | 1.5680 | 3.5 | (2,-1,-1,0) |
| 59.24 | 1.5597 | 1.3 | (2,-1,-1,1) |
| 59.37 | 1.5567 | 1.5 | (1,0,-1,8) |
| 65.04 | 1.4341 | 3.8 | (1,0,-1,9) |
| 65.04 | 1.4341 | 1.9 | (1,-1,0,9) |
| 67.18 | 1.3935 | 1.2 | (2,-1,-1,5) |
| 70.65 | 1.3333 | 1.9 | (1,1,-2,6) |
Energy Properties
Formation Energy/atom
-0.00774
eV/atom
Energy/atom
-3.28575
eV/atom
Energy above Hull
0.0445
eV/atom
Uncorrected Energy
-3.2857
eV/atom
Volume/atom
21.57
ų
c/a Ratio
4.8465
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0067
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
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
0.595
Family
Binary Alloy
Matrix Element
Li · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094580
Reference Citation
The crystal structure and related material properties of LiMg were obtained from the Materials Project database (MP-ID: mp-1094580, 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 3.13593238
_cell_length_b 3.13593238
_cell_length_c 15.19830367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99498850
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 129.44374151
_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 0.00000017 -0.00000017 0.66599764 1.0
Li Li1 1 0.66667706 0.33332294 0.50000000 1.0
Li Li2 1 0.00000017 -0.00000017 0.33400236 1.0
Mg Mg3 1 0.00000117 -0.00000117 0.00000000 1.0
Mg Mg4 1 0.66666122 0.33333878 0.82925421 1.0
Mg Mg5 1 0.66666122 0.33333878 0.17074579 1.0
