LiMg
Traditional Materials TRAMP-ID: mp-976239 · Space group: Amm2 (#38)
Basic Information
Formula
LiMg
MP-ID
mp-976239
Elements
2
Sites
6
Density
1.2928
g/cm³
Volume
120.40
ų
Cell a
7.5904
Å
Cell b
7.5904
Å
Cell c
4.9223
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
154.88
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 18.02 | 4.9223 | 8.4 | (0,0,1) |
| 21.68 | 4.0999 | 36.9 | (1,-1,1) |
| 27.68 | 3.2226 | 24.7 | (1,0,0) |
| 30.20 | 2.9598 | 23.6 | (2,-2,1) |
| 32.62 | 2.7448 | 3.8 | (2,-1,0) |
| 36.38 | 2.4696 | 26.7 | (3,-3,0) |
| 36.51 | 2.4611 | 27.2 | (0,0,2) |
| 37.52 | 2.3973 | 100.0 | (2,-1,1) |
| 40.88 | 2.2073 | 2.1 | (3,-3,1) |
| 40.92 | 2.2054 | 5.1 | (3,-2,0) |
| 46.42 | 1.9560 | 11.4 | (1,0,2) |
| 49.76 | 1.8324 | 2.2 | (2,-1,2) |
| 51.27 | 1.7820 | 5.9 | (4,-3,0) |
| 52.49 | 1.7433 | 18.0 | (3,-3,2) |
| 52.81 | 1.7335 | 1.7 | (4,-4,1) |
| 55.68 | 1.6508 | 7.7 | (1,1,0) |
| 55.99 | 1.6424 | 3.9 | (3,-2,2) |
| 57.53 | 1.6019 | 2.3 | (1,-1,3) |
| 60.45 | 1.5313 | 3.9 | (2,0,1) |
| 61.85 | 1.5002 | 2.7 | (2,-2,3) |
| 64.57 | 1.4434 | 5.6 | (4,-3,2) |
| 64.65 | 1.4417 | 4.8 | (3,-1,1) |
| 65.82 | 1.4188 | 3.0 | (5,-5,1) |
| 66.21 | 1.4115 | 16.7 | (5,-4,1) |
Energy Properties
Formation Energy/atom
-0.04989
eV/atom
Energy/atom
-3.32790
eV/atom
Energy above Hull
0.0023
eV/atom
Uncorrected Energy
-3.3279
eV/atom
Volume/atom
20.07
ų
c/a Ratio
0.6485
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
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-976239
Reference Citation
The crystal structure and related material properties of LiMg were obtained from the Materials Project database (MP-ID: mp-976239, 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 7.59035811
_cell_length_b 7.59035811
_cell_length_c 4.92226813
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 154.87711890
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg
_chemical_formula_sum 'Li3 Mg3'
_cell_volume 120.40095357
_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 0.69165725 0.30834275 -0.00000000 1.0
Li Li1 1 0.52875686 0.47124314 0.50000000 1.0
Li Li2 1 0.86623181 0.13376819 0.50000000 1.0
Mg Mg3 1 0.02990393 0.97009607 -0.00000000 1.0
Mg Mg4 1 0.35358040 0.64641960 0.00000000 1.0
Mg Mg5 1 0.19654374 0.80345626 0.50000000 1.0
