Li2Mg
传统材料 TRAMP-ID: mp-1094576 · Space group: P-62m (#189)
Basic Information
Formula
Li2Mg
MP-ID
mp-1094576
Elements
2
Sites
6
Density
1.0311
g/cm³
Volume
122.99
ų
Cell a
5.2965
Å
Cell b
5.2965
Å
Cell c
5.0627
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 17.52 | 5.0627 | 75.7 | (0,0,0,1) |
| 19.35 | 4.5869 | 14.9 | (1,-1,0,0) |
| 19.35 | 4.5869 | 29.8 | (1,0,-1,0) |
| 26.22 | 3.3992 | 14.0 | (1,-1,0,1) |
| 26.22 | 3.3992 | 28.0 | (1,0,-1,1) |
| 33.85 | 2.6482 | 42.5 | (2,-1,-1,0) |
| 33.85 | 2.6482 | 21.3 | (1,1,-2,0) |
| 35.46 | 2.5313 | 37.5 | (0,0,0,2) |
| 38.36 | 2.3466 | 100.0 | (2,-1,-1,1) |
| 38.36 | 2.3466 | 50.0 | (1,1,-2,1) |
| 39.28 | 2.2934 | 2.3 | (2,-2,0,0) |
| 39.28 | 2.2934 | 4.6 | (2,0,-2,0) |
| 40.71 | 2.2163 | 12.4 | (1,0,-1,2) |
| 43.31 | 2.0891 | 3.4 | (2,-2,0,1) |
| 43.31 | 2.0891 | 6.9 | (2,0,-2,1) |
| 49.83 | 1.8299 | 27.3 | (2,-1,-1,2) |
| 49.83 | 1.8299 | 13.7 | (1,1,-2,2) |
| 52.80 | 1.7337 | 1.9 | (3,-2,-1,0) |
| 52.80 | 1.7337 | 1.9 | (3,-1,-2,0) |
| 52.80 | 1.7337 | 1.9 | (2,1,-3,0) |
| 53.95 | 1.6996 | 1.7 | (2,-2,0,2) |
| 53.95 | 1.6996 | 3.5 | (2,0,-2,2) |
| 54.37 | 1.6876 | 3.4 | (0,0,0,3) |
| 56.07 | 1.6402 | 3.1 | (3,-2,-1,1) |
Energy Properties
Formation Energy/atom
-0.02419
eV/atom
Energy/atom
-3.00509
eV/atom
Energy above Hull
0.0106
eV/atom
Uncorrected Energy
-3.0051
eV/atom
Volume/atom
20.50
ų
c/a Ratio
0.9559
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0010
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.696
Family
Binary Alloy
Matrix Element
Li · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094576
Reference Citation
The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-1094576, 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_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29648211
_cell_length_b 5.29648211
_cell_length_c 5.06266786
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001989
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mg
_chemical_formula_sum 'Li4 Mg2'
_cell_volume 122.99430438
_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 0.66685566 0.00000000 0.00000000 1.0
Li Li1 1 0.33314434 0.33314434 -0.00000000 1.0
Li Li2 1 0.00000000 0.66685566 0.00000000 1.0
Li Li3 1 0.00000000 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg5 1 0.33333300 0.66666700 0.50000000 1.0
