Basic Information
Formula
LiMg6Cu
MP-ID
mp-1022110
Elements
3
Sites
16
Density
2.2145
g/cm³
Volume
324.42
ų
Cell a
4.9786
Å
Cell b
6.1250
Å
Cell c
10.6387
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 16.67 | 5.3193 | 16.7 | (0,0,2) |
| 16.70 | 5.3081 | 15.7 | (0,1,1) |
| 17.82 | 4.9786 | 17.4 | (1,0,0) |
| 24.49 | 3.6349 | 4.9 | (1,0,2) |
| 24.51 | 3.6313 | 24.0 | (1,1,1) |
| 29.10 | 3.0690 | 10.9 | (0,1,3) |
| 33.70 | 2.6597 | 16.0 | (0,0,4) |
| 33.77 | 2.6541 | 26.6 | (0,2,2) |
| 34.33 | 2.6125 | 1.7 | (1,1,3) |
| 34.38 | 2.6085 | 6.8 | (1,2,0) |
| 36.08 | 2.4893 | 38.1 | (2,0,0) |
| 38.37 | 2.3459 | 46.7 | (1,0,4) |
| 38.44 | 2.3421 | 100.0 | (1,2,2) |
| 39.99 | 2.2546 | 3.7 | (2,0,2) |
| 40.00 | 2.2538 | 3.6 | (2,1,1) |
| 45.15 | 2.0081 | 2.1 | (0,2,4) |
| 47.00 | 1.9333 | 5.5 | (2,1,3) |
| 48.87 | 1.8638 | 4.2 | (1,1,5) |
| 48.91 | 1.8623 | 2.2 | (1,2,4) |
| 48.97 | 1.8599 | 4.6 | (1,3,1) |
| 50.20 | 1.8175 | 9.9 | (2,0,4) |
| 50.25 | 1.8157 | 16.5 | (2,2,2) |
| 51.66 | 1.7694 | 2.0 | (0,3,3) |
| 54.97 | 1.6703 | 1.7 | (1,0,6) |
Energy Properties
Formation Energy/atom
0.03194
eV/atom
Energy/atom
-4.74923
eV/atom
Energy above Hull
0.0857
eV/atom
Uncorrected Energy
-1.9383
eV/atom
Volume/atom
20.28
ų
c/a Ratio
2.1369
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0045
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
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.772
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022110
Reference Citation
The crystal structure and related material properties of LiMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022110, 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_LiMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97858900
_cell_length_b 6.12501800
_cell_length_c 10.63868600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg6Cu
_chemical_formula_sum 'Li2 Mg12 Cu2'
_cell_volume 324.41552958
_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 0.50000000 0.50000000 0.16993000 1.0
Li Li1 1 0.50000000 0.00000000 0.66993000 1.0
Mg Mg2 1 0.00000000 0.74662100 0.08565000 1.0
Mg Mg3 1 0.00000000 0.25337900 0.08565000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.33280500 1.0
Mg Mg5 1 0.50000000 0.25943700 0.41245100 1.0
Mg Mg6 1 0.50000000 0.74056300 0.41245100 1.0
Mg Mg7 1 0.50000000 0.00000000 0.16652200 1.0
Mg Mg8 1 0.00000000 0.24662100 0.58565000 1.0
Mg Mg9 1 0.00000000 0.75337900 0.58565000 1.0
Mg Mg10 1 0.00000000 0.50000000 0.83280500 1.0
Mg Mg11 1 0.50000000 0.75943700 0.91245100 1.0
Mg Mg12 1 0.50000000 0.24056300 0.91245100 1.0
Mg Mg13 1 0.50000000 0.50000000 0.66652200 1.0
Cu Cu14 1 0.00000000 0.50000000 0.33454000 1.0
Cu Cu15 1 0.00000000 0.00000000 0.83454000 1.0
