Li5Mg
传统材料 TRAMP-ID: mp-1094590 · Space group: P-6m2 (#187)
Basic Information
Formula
Li5Mg
MP-ID
mp-1094590
Elements
2
Sites
6
Density
0.7875
g/cm³
Volume
124.43
ų
Cell a
3.0622
Å
Cell b
3.0622
Å
Cell c
15.3228
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
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 |
|---|---|---|---|
| 5.77 | 15.3228 | 100.0 | (0,0,0,1) |
| 11.55 | 7.6614 | 22.9 | (0,0,0,2) |
| 17.36 | 5.1076 | 9.5 | (0,0,0,3) |
| 23.22 | 3.8307 | 5.0 | (0,0,0,4) |
| 29.14 | 3.0646 | 2.8 | (0,0,0,5) |
| 33.80 | 2.6519 | 4.0 | (1,-1,0,0) |
| 33.80 | 2.6519 | 8.0 | (1,0,-1,0) |
| 34.32 | 2.6131 | 3.4 | (1,-1,0,1) |
| 34.32 | 2.6131 | 6.7 | (1,0,-1,1) |
| 35.14 | 2.5538 | 9.6 | (0,0,0,6) |
| 35.83 | 2.5061 | 3.0 | (1,-1,0,2) |
| 35.83 | 2.5061 | 6.0 | (1,0,-1,2) |
| 38.24 | 2.3536 | 12.0 | (1,-1,0,3) |
| 38.24 | 2.3536 | 24.0 | (1,0,-1,3) |
| 41.41 | 2.1804 | 1.9 | (1,-1,0,4) |
| 41.41 | 2.1804 | 3.8 | (1,0,-1,4) |
| 45.22 | 2.0053 | 1.4 | (1,-1,0,5) |
| 45.22 | 2.0053 | 2.9 | (1,0,-1,5) |
| 49.55 | 1.8395 | 2.6 | (1,-1,0,6) |
| 49.55 | 1.8395 | 5.3 | (1,0,-1,6) |
| 54.34 | 1.6882 | 1.8 | (1,0,-1,7) |
| 59.54 | 1.5527 | 1.3 | (1,0,-1,8) |
| 60.46 | 1.5311 | 3.9 | (2,-1,-1,0) |
| 60.47 | 1.5311 | 1.9 | (1,1,-2,0) |
Energy Properties
Formation Energy/atom
-0.00584
eV/atom
Energy/atom
-2.68965
eV/atom
Energy above Hull
0.0116
eV/atom
Uncorrected Energy
-2.6896
eV/atom
Volume/atom
20.74
ų
c/a Ratio
5.0039
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0138
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.705
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-1094590
Reference Citation
The crystal structure and related material properties of Li5Mg were obtained from the Materials Project database (MP-ID: mp-1094590, 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 3.06218610
_cell_length_b 3.06218610
_cell_length_c 15.32283041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mg
_chemical_formula_sum 'Li5 Mg1'
_cell_volume 124.43217259
_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 0.66666700 0.33333300 0.16976275 1.0
Li Li1 1 -0.00000000 0.00000000 0.33336717 1.0
Li Li2 1 0.66666700 0.33333300 0.50000000 1.0
Li Li3 1 -0.00000000 0.00000000 0.66663283 1.0
Li Li4 1 0.66666700 0.33333300 0.83023725 1.0
Mg Mg5 1 -0.00000000 0.00000000 -0.00000000 1.0
