Basic Information
Formula
LiMg2Al
MP-ID
mp-1015814
Elements
3
Sites
4
Density
1.5359
g/cm³
Volume
89.23
ų
Cell a
6.6140
Å
Cell b
6.6140
Å
Cell c
6.6140
Å
α Angle
154.70
°
β Angle
133.53
°
γ Angle
53.65
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 15.01 | 5.9024 | 21.7 | (1,1,-1) |
| 18.59 | 4.7732 | 40.8 | (0,1,-1) |
| 28.41 | 3.1419 | 10.5 | (1,2,-2) |
| 30.29 | 2.9512 | 77.3 | (2,2,-2) |
| 31.81 | 2.8133 | 9.9 | (1,0,-1) |
| 34.37 | 2.6095 | 54.5 | (1,-1,1) |
| 35.44 | 2.5327 | 100.0 | (1,-1,0) |
| 37.69 | 2.3866 | 4.5 | (0,2,-2) |
| 38.60 | 2.3328 | 4.4 | (2,1,-2) |
| 38.69 | 2.3275 | 8.4 | (2,0,-1) |
| 42.00 | 2.1511 | 5.6 | (2,3,-3) |
| 46.14 | 1.9675 | 1.2 | (3,3,-3) |
| 46.45 | 1.9549 | 45.3 | (1,3,-3) |
| 47.29 | 1.9220 | 85.8 | (3,1,-2) |
| 47.53 | 1.9132 | 6.1 | (2,-1,0) |
| 49.83 | 1.8301 | 3.3 | (3,2,-3) |
| 52.63 | 1.7391 | 3.5 | (3,0,-1) |
| 53.22 | 1.7211 | 2.2 | (1,-2,2) |
| 57.96 | 1.5911 | 1.3 | (0,3,-3) |
| 58.78 | 1.5710 | 1.1 | (2,4,-4) |
| 59.49 | 1.5537 | 2.1 | (4,2,-3) |
| 61.93 | 1.4983 | 3.4 | (4,1,-2) |
| 62.25 | 1.4914 | 18.3 | (2,-2,1) |
| 62.99 | 1.4756 | 8.8 | (4,4,-4) |
Energy Properties
Formation Energy/atom
0.24378
eV/atom
Energy/atom
-1.98508
eV/atom
Energy above Hull
0.3326
eV/atom
Uncorrected Energy
-1.9851
eV/atom
Volume/atom
22.31
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.519
Family
Mg-based Alloy
Matrix Element
Mg · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1015814
Reference Citation
The crystal structure and related material properties of LiMg2Al were obtained from the Materials Project database (MP-ID: mp-1015814, 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_LiMg2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61398502
_cell_length_b 6.61398502
_cell_length_c 6.61398502
_cell_angle_alpha 154.70130276
_cell_angle_beta 133.52586964
_cell_angle_gamma 53.64587189
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg2Al
_chemical_formula_sum 'Li1 Mg2 Al1'
_cell_volume 89.22995053
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.74791400 0.74791400 0.00000000 1.0
Mg Mg2 1 0.25208600 0.25208600 0.00000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
