Li2Mg
传统材料 TRAMP-ID: mp-982380 · Space group: Cm (#8)
Basic Information
Formula
Li2Mg
MP-ID
mp-982380
Elements
2
Sites
6
Density
1.0303
g/cm³
Volume
123.10
ų
Cell a
5.8789
Å
Cell b
5.8789
Å
Cell c
7.2903
Å
α Angle
74.41
°
β Angle
74.41
°
γ Angle
30.58
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 12.64 | 7.0018 | 45.6 | (0,0,1) |
| 16.27 | 5.4464 | 25.5 | (1,1,0) |
| 17.63 | 5.0315 | 100.0 | (1,1,1) |
| 23.32 | 3.8147 | 16.6 | (1,1,-1) |
| 25.44 | 3.5009 | 13.2 | (0,0,2) |
| 26.15 | 3.4083 | 8.2 | (1,1,2) |
| 29.97 | 2.9818 | 14.2 | (1,0,0) |
| 31.71 | 2.8220 | 12.0 | (1,0,1) |
| 31.77 | 2.8169 | 4.6 | (2,2,1) |
| 32.89 | 2.7232 | 6.9 | (2,2,0) |
| 33.55 | 2.6710 | 57.3 | (1,0,-1) |
| 34.08 | 2.6305 | 28.6 | (1,1,-2) |
| 35.69 | 2.5158 | 49.4 | (2,2,2) |
| 37.46 | 2.4010 | 4.6 | (1,1,3) |
| 38.00 | 2.3677 | 7.4 | (2,1,1) |
| 38.12 | 2.3606 | 68.8 | (1,0,2) |
| 38.17 | 2.3577 | 68.5 | (2,1,0) |
| 38.58 | 2.3339 | 32.1 | (0,0,3) |
| 38.67 | 2.3284 | 31.8 | (2,2,-1) |
| 41.24 | 2.1891 | 3.6 | (1,0,-2) |
| 42.16 | 2.1434 | 5.2 | (2,1,2) |
| 42.62 | 2.1214 | 3.1 | (2,1,-1) |
| 43.47 | 2.0816 | 2.0 | (2,2,3) |
| 47.61 | 1.9099 | 2.3 | (1,0,3) |
Energy Properties
Formation Energy/atom
-0.02701
eV/atom
Energy/atom
-3.00792
eV/atom
Energy above Hull
0.0078
eV/atom
Uncorrected Energy
-1.8408
eV/atom
Volume/atom
20.52
ų
c/a Ratio
1.2401
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
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
0.697
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-982380
Reference Citation
The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-982380, 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_Li2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87889527
_cell_length_b 5.87889527
_cell_length_c 7.29031336
_cell_angle_alpha 74.41374051
_cell_angle_beta 74.41374051
_cell_angle_gamma 30.57613424
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mg
_chemical_formula_sum 'Li4 Mg2'
_cell_volume 123.09693623
_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 0.99894400 0.99894400 0.00147500 1.0
Li Li1 1 0.27790500 0.27790500 0.94390600 1.0
Li Li2 1 0.66567500 0.66567500 0.66825600 1.0
Li Li3 1 0.33330800 0.33330800 0.33437700 1.0
Mg Mg4 1 0.94248900 0.94248900 0.61458300 1.0
Mg Mg5 1 0.61501300 0.61501300 0.27073500 1.0
