Li5Mg
Traditional Materials TRAMP-ID: mp-977122 · Space group: Amm2 (#38)
Basic Information
Formula
Li5Mg
MP-ID
mp-977122
Elements
2
Sites
6
Density
0.7999
g/cm³
Volume
122.50
ų
Cell a
8.0876
Å
Cell b
8.0876
Å
Cell c
5.0451
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
158.21
°
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 |
|---|---|---|---|
| 11.14 | 7.9418 | 100.0 | (1,-1,0) |
| 17.58 | 5.0451 | 35.6 | (0,0,1) |
| 20.86 | 4.2585 | 46.7 | (1,-1,1) |
| 22.39 | 3.9709 | 19.9 | (2,-2,0) |
| 28.61 | 3.1203 | 21.4 | (2,-2,1) |
| 29.76 | 3.0022 | 19.1 | (1,0,0) |
| 33.86 | 2.6476 | 29.3 | (2,-1,0) |
| 33.86 | 2.6473 | 16.7 | (3,-3,0) |
| 34.77 | 2.5800 | 24.8 | (1,0,1) |
| 35.59 | 2.5226 | 35.9 | (0,0,2) |
| 37.41 | 2.4042 | 10.1 | (1,-1,2) |
| 38.40 | 2.3444 | 93.3 | (2,-1,1) |
| 38.40 | 2.3442 | 43.7 | (3,-3,1) |
| 40.97 | 2.2029 | 7.7 | (3,-2,0) |
| 42.45 | 2.1292 | 7.0 | (2,-2,2) |
| 44.90 | 2.0188 | 11.6 | (3,-2,1) |
| 45.70 | 1.9855 | 2.6 | (4,-4,0) |
| 47.05 | 1.9313 | 10.2 | (1,0,2) |
| 49.32 | 1.8475 | 4.5 | (4,-4,1) |
| 49.94 | 1.8263 | 18.9 | (2,-1,2) |
| 49.94 | 1.8262 | 10.8 | (3,-3,2) |
| 50.06 | 1.8221 | 4.1 | (4,-3,0) |
| 53.47 | 1.7137 | 7.0 | (4,-3,1) |
| 54.57 | 1.6817 | 1.6 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.01491
eV/atom
Energy/atom
-2.69872
eV/atom
Energy above Hull
0.0025
eV/atom
Uncorrected Energy
-2.6987
eV/atom
Volume/atom
20.42
ų
c/a Ratio
0.6238
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0166
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000140
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977122
Reference Citation
The crystal structure and related material properties of Li5Mg were obtained from the Materials Project database (MP-ID: mp-977122, 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_Li5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08757586
_cell_length_b 8.08757586
_cell_length_c 5.04510419
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.20954768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 122.49833280
_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 0.00192063 0.99807937 0.50000000 1.0
Li Li1 1 0.66765198 0.33234802 0.50000000 1.0
Li Li2 1 0.33344277 0.66655723 0.50000000 1.0
Li Li3 1 0.55455680 0.44544320 -0.00000000 1.0
Li Li4 1 0.88857851 0.11142149 0.00000000 1.0
Mg Mg5 1 0.22050732 0.77949268 -0.00000000 1.0
