LiMg2
传统材料 TRAMP-ID: mp-1094582 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiMg2
MP-ID
mp-1094582
Elements
2
Sites
6
Density
1.4258
g/cm³
Volume
129.39
ų
Cell a
3.1591
Å
Cell b
3.1591
Å
Cell c
14.9708
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 11.82 | 7.4854 | 44.2 | (0,0,0,2) |
| 23.77 | 3.7427 | 13.1 | (0,0,0,4) |
| 32.73 | 2.7359 | 16.3 | (1,0,-1,0) |
| 32.73 | 2.7359 | 8.1 | (1,-1,0,0) |
| 33.29 | 2.6913 | 20.0 | (1,0,-1,1) |
| 34.92 | 2.5696 | 3.1 | (1,0,-1,2) |
| 34.92 | 2.5696 | 1.6 | (1,-1,0,2) |
| 35.99 | 2.4951 | 24.8 | (0,0,0,6) |
| 37.49 | 2.3990 | 100.0 | (1,0,-1,3) |
| 40.86 | 2.2087 | 3.0 | (1,0,-1,4) |
| 40.86 | 2.2087 | 1.5 | (1,-1,0,4) |
| 44.88 | 2.0197 | 5.2 | (1,0,-1,5) |
| 49.44 | 1.8436 | 14.6 | (1,0,-1,6) |
| 54.46 | 1.6850 | 6.6 | (1,0,-1,7) |
| 58.43 | 1.5796 | 17.4 | (2,-1,-1,0) |
| 59.84 | 1.5455 | 1.2 | (1,1,-2,2) |
| 59.84 | 1.5455 | 2.4 | (2,-1,-1,2) |
| 61.99 | 1.4971 | 1.1 | (0,0,0,10) |
| 63.98 | 1.4553 | 4.4 | (2,-1,-1,4) |
| 65.69 | 1.4213 | 11.7 | (1,0,-1,9) |
| 65.69 | 1.4213 | 5.9 | (1,-1,0,9) |
| 68.61 | 1.3679 | 2.6 | (2,0,-2,0) |
| 68.93 | 1.3623 | 1.4 | (2,0,-2,1) |
| 70.57 | 1.3346 | 18.8 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
-0.01747
eV/atom
Energy/atom
-3.59258
eV/atom
Energy above Hull
0.0383
eV/atom
Uncorrected Energy
-3.5926
eV/atom
Volume/atom
21.56
ų
c/a Ratio
4.7390
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 · 0.667
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-1094582
Reference Citation
The crystal structure and related material properties of LiMg2 were obtained from the Materials Project database (MP-ID: mp-1094582, 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_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15909368
_cell_length_b 3.15909368
_cell_length_c 14.97079137
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999627
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2
_chemical_formula_sum 'Li2 Mg4'
_cell_volume 129.38991158
_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 0.66666700 0.33333300 0.75000000 1.0
Li Li1 1 0.33333300 0.66666700 0.25000000 1.0
Mg Mg2 1 0.33333300 0.66666700 0.91403013 1.0
Mg Mg3 1 0.33333300 0.66666700 0.58596987 1.0
Mg Mg4 1 0.66666700 0.33333300 0.41403013 1.0
Mg Mg5 1 0.66666700 0.33333300 0.08596987 1.0
