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LiMg2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973455 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula
LiMg2
MP-ID
mp-973455
Elements
2
Sites
6
Density
1.4855
g/cm³
Volume
124.19
ų
Cell a
5.6352
Å
Cell b
5.6352
Å
Cell c
7.1412
Å
α Angle
71.66
°
β Angle
71.66
°
γ Angle
35.47
°
Space Group
C2/m
Point Group
2/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)
2θd (Å)Ihkl
13.13 6.7404 38.3 (0,0,1)
17.51 5.0662 9.0 (1,1,0)
25.24 3.5286 14.4 (1,1,-1)
26.45 3.3702 8.5 (0,0,2)
26.49 3.3651 1.3 (1,1,2)
27.43 3.2512 8.1 (1,0,0)
29.20 3.0579 33.3 (1,0,1)
33.43 2.6806 17.2 (2,2,1)
35.44 2.5331 2.1 (2,2,0)
36.30 2.4746 100.0 (1,0,2)
36.56 2.4580 2.4 (2,1,1)
36.58 2.4567 49.9 (1,1,-2)
36.67 2.4507 45.4 (2,2,2)
37.35 2.4075 95.2 (2,1,0)
38.07 2.3635 14.9 (1,1,3)
40.60 2.2221 3.3 (2,1,2)
42.05 2.1489 1.1 (2,2,-1)
42.75 2.1150 7.3 (2,1,-1)
50.13 1.8196 1.1 (3,2,1)
51.17 1.7853 15.2 (1,1,4)
51.59 1.7716 3.1 (2,1,-2)
51.86 1.7631 8.0 (1,0,-3)
53.38 1.7164 16.8 (1,-1,0)
54.32 1.6887 14.4 (3,3,0)
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Energy Properties

Formation Energy/atom
-0.04510
eV/atom
Energy/atom
-3.62021
eV/atom
Energy above Hull
0.0107
eV/atom
Uncorrected Energy
-3.6202
eV/atom
Volume/atom
20.70
ų
c/a Ratio
1.2673

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0033
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
29.769
GPa
GVRH
23.398
GPa
Young's Modulus E
55.621
GPa
Poisson Ratio ν
0.189
Pugh Ratio K/G
1.272
Vickers Hardness Est.
6.542
GPa
Ductility
Ductile
Anisotropy
2.101
Lame λ
14.170
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.905
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.1010
Homogeneous Poisson ν
0.1890
Debye Temperature
474.4
K
Sound Velocity
4,376.1
m/s
Homogeneity
0.1890

Related Tasks

Related computation task IDs (2)
aaacdkfh aaaekvvv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973455
Reference Citation

The crystal structure and related material properties of LiMg2 were obtained from the Materials Project database (MP-ID: mp-973455, 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
Raw CIF Data 
# generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63522981
_cell_length_b   5.63522981
_cell_length_c   7.14123775
_cell_angle_alpha   71.66242381
_cell_angle_beta   71.66242381
_cell_angle_gamma   35.46567742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2
_chemical_formula_sum   'Li2 Mg4'
_cell_volume   124.19363149
_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  0.17017642  0.17017642  0.43285772  1.0
  Li  Li1  1  0.82982358  0.82982358  0.56714228  1.0
  Mg  Mg2  1  0.48820654  0.48820654  0.73621923  1.0
  Mg  Mg3  1  0.16911114  0.16911114  0.89756050  1.0
  Mg  Mg4  1  0.83088886  0.83088886  0.10243950  1.0
  Mg  Mg5  1  0.51179346  0.51179346  0.26378077  1.0
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