LiMg2
传统材料 TRAMP-ID: mp-1094581 · Space group: P-6m2 (#187)
Basic Information
Formula
LiMg2
MP-ID
mp-1094581
Elements
2
Sites
6
Density
1.4341
g/cm³
Volume
128.64
ų
Cell a
3.1225
Å
Cell b
3.1225
Å
Cell c
15.2354
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 |
|---|---|---|---|
| 5.80 | 15.2354 | 74.0 | (0,0,0,1) |
| 11.62 | 7.6177 | 15.2 | (0,0,0,2) |
| 17.46 | 5.0785 | 30.9 | (0,0,0,3) |
| 23.35 | 3.8089 | 5.9 | (0,0,0,4) |
| 29.31 | 3.0471 | 3.5 | (0,0,0,5) |
| 33.13 | 2.7041 | 16.1 | (1,-1,0,0) |
| 33.13 | 2.7041 | 32.2 | (1,0,-1,0) |
| 33.66 | 2.6625 | 3.1 | (1,-1,0,1) |
| 33.66 | 2.6625 | 6.2 | (1,0,-1,1) |
| 35.22 | 2.5484 | 2.9 | (1,-1,0,2) |
| 35.22 | 2.5483 | 5.8 | (1,0,-1,2) |
| 35.35 | 2.5392 | 38.0 | (0,0,0,6) |
| 37.69 | 2.3869 | 50.0 | (1,-1,0,3) |
| 37.69 | 2.3869 | 100.0 | (1,0,-1,3) |
| 40.93 | 2.2050 | 1.4 | (1,-1,0,4) |
| 40.93 | 2.2050 | 2.7 | (1,0,-1,4) |
| 44.81 | 2.0225 | 1.0 | (1,-1,0,5) |
| 44.81 | 2.0225 | 2.0 | (1,0,-1,5) |
| 49.22 | 1.8511 | 9.9 | (1,-1,0,6) |
| 49.22 | 1.8511 | 19.9 | (1,0,-1,6) |
| 54.09 | 1.6955 | 3.4 | (1,0,-1,7) |
| 54.18 | 1.6928 | 1.3 | (0,0,0,9) |
| 59.18 | 1.5612 | 16.3 | (2,-1,-1,0) |
| 59.18 | 1.5612 | 8.1 | (1,1,-2,0) |
Energy Properties
Formation Energy/atom
-0.01710
eV/atom
Energy/atom
-3.59220
eV/atom
Energy above Hull
0.0387
eV/atom
Uncorrected Energy
-3.5922
eV/atom
Volume/atom
21.44
ų
c/a Ratio
4.8793
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0123
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.887
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-1094581
Reference Citation
The crystal structure and related material properties of LiMg2 were obtained from the Materials Project database (MP-ID: mp-1094581, 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_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12247515
_cell_length_b 3.12247515
_cell_length_c 15.23543501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001327
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 128.64218649
_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 0.66666677 0.33333323 0.66678716 1.0
Li Li1 1 0.66666677 0.33333323 0.33321284 1.0
Mg Mg2 1 0.66666568 0.33333432 0.00000000 1.0
Mg Mg3 1 0.00000065 -0.00000065 0.82906756 1.0
Mg Mg4 1 0.00000048 -0.00000048 0.50000000 1.0
Mg Mg5 1 0.00000065 -0.00000065 0.17093244 1.0
