Li5Mg
Traditional Materials TRAMP-ID: mp-976944 · Space group: Cm (#8)
Basic Information
Formula
Li5Mg
MP-ID
mp-976944
Elements
2
Sites
6
Density
0.7998
g/cm³
Volume
122.51
ų
Cell a
5.9589
Å
Cell b
5.9589
Å
Cell c
7.2692
Å
α Angle
74.56
°
β Angle
74.56
°
γ Angle
29.58
°
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 |
|---|---|---|---|
| 12.67 | 6.9883 | 100.0 | (0,0,1) |
| 16.00 | 5.5388 | 58.9 | (1,1,0) |
| 17.48 | 5.0736 | 47.8 | (1,1,1) |
| 23.07 | 3.8547 | 24.3 | (1,1,-1) |
| 25.49 | 3.4941 | 19.2 | (0,0,2) |
| 26.14 | 3.4090 | 17.2 | (1,1,2) |
| 30.47 | 2.9341 | 23.5 | (1,0,0) |
| 31.30 | 2.8582 | 10.9 | (2,2,1) |
| 32.22 | 2.7787 | 20.1 | (1,0,1) |
| 32.33 | 2.7694 | 10.0 | (2,2,0) |
| 33.89 | 2.6448 | 21.4 | (1,1,-2) |
| 33.99 | 2.6376 | 38.9 | (1,0,-1) |
| 35.38 | 2.5368 | 48.2 | (2,2,2) |
| 37.54 | 2.3959 | 6.6 | (1,1,3) |
| 38.11 | 2.3615 | 30.1 | (2,2,-1) |
| 38.24 | 2.3539 | 12.7 | (2,1,1) |
| 38.33 | 2.3482 | 61.3 | (2,1,0) |
| 38.60 | 2.3323 | 60.6 | (1,0,2) |
| 38.65 | 2.3294 | 28.6 | (0,0,3) |
| 41.61 | 2.1704 | 9.8 | (1,0,-2) |
| 42.45 | 2.1292 | 9.6 | (2,1,2) |
| 42.71 | 2.1168 | 9.0 | (2,1,-1) |
| 43.33 | 2.0882 | 4.4 | (2,2,3) |
| 46.25 | 1.9628 | 3.4 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.01482
eV/atom
Energy/atom
-2.69863
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-2.6986
eV/atom
Volume/atom
20.42
ų
c/a Ratio
1.2199
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0035
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.711
Family
Binary Alloy
Matrix Element
Li · 0.833
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976944
Reference Citation
The crystal structure and related material properties of Li5Mg were obtained from the Materials Project database (MP-ID: mp-976944, 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_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95892315
_cell_length_b 5.95892315
_cell_length_c 7.26920590
_cell_angle_alpha 74.56168712
_cell_angle_beta 74.56168712
_cell_angle_gamma 29.58469500
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 122.51128169
_cell_formula_units_Z 1
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 0.99979560 0.99979560 0.00338862 1.0
Li Li1 1 0.27784778 0.27784778 0.94374186 1.0
Li Li2 1 0.66636277 0.66636277 0.66848679 1.0
Li Li3 1 0.94484935 0.94484935 0.61182877 1.0
Li Li4 1 0.33252187 0.33252187 0.33180467 1.0
Mg Mg5 1 0.61195762 0.61195762 0.27408128 1.0
