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LiMg2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973374 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula
LiMg2
MP-ID
mp-973374
Elements
2
Sites
6
Density
1.4425
g/cm³
Volume
127.89
ų
Cell a
8.2625
Å
Cell b
8.2625
Å
Cell c
5.0276
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
158.12
°
Space Group
Cmcm
Point Group
mmm
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)
2θd (Å)Ihkl
10.91 8.1124 2.7 (1,-1,0)
20.79 4.2735 41.3 (1,-1,1)
21.91 4.0562 16.9 (2,-2,0)
28.27 3.1569 2.2 (2,-2,1)
29.00 3.0788 10.7 (1,0,0)
33.02 2.7127 24.4 (2,-1,0)
33.13 2.7041 11.8 (3,-3,0)
34.15 2.6256 9.8 (1,0,1)
35.72 2.5138 38.9 (0,0,2)
37.68 2.3874 100.0 (2,-1,1)
37.78 2.3815 50.0 (3,-3,1)
39.98 2.2549 6.5 (3,-2,0)
42.30 2.1367 5.7 (2,-2,2)
44.01 2.0575 1.4 (3,-2,1)
44.68 2.0281 1.6 (4,-4,0)
46.65 1.9472 5.5 (1,0,2)
48.40 1.8808 1.6 (4,-4,1)
49.43 1.8439 15.1 (2,-1,2)
49.51 1.8411 7.3 (3,-3,2)
52.35 1.7477 6.4 (4,-3,1)
54.68 1.6786 4.9 (3,-2,2)
56.03 1.6412 2.5 (1,-1,3)
58.47 1.5784 1.3 (4,-4,2)
58.90 1.5679 8.6 (1,1,0)
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Energy Properties

Formation Energy/atom
-0.02717
eV/atom
Energy/atom
-3.60228
eV/atom
Energy above Hull
0.0286
eV/atom
Uncorrected Energy
-3.6023
eV/atom
Volume/atom
21.32
ų
c/a Ratio
0.6085

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0016
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
28.486
GPa
GVRH
13.561
GPa
Young's Modulus E
35.111
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.101
Vickers Hardness Est.
0.857
GPa
Ductility
Brittle
Anisotropy
1.425
Lame λ
19.445
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
0.894
Family
Mg-based Alloy
Matrix Element
Mg · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4250
Homogeneous Poisson ν
0.2950
Debye Temperature
367.4
K
Sound Velocity
3,422.4
m/s
Homogeneity
0.2950

Related Tasks

Related computation task IDs (2)
aaacdkbl aaaempml

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973374
Reference Citation

The crystal structure and related material properties of LiMg2 were obtained from the Materials Project database (MP-ID: mp-973374, 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   8.26247725
_cell_length_b   8.26247725
_cell_length_c   5.02762197
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.12279312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2
_chemical_formula_sum   'Li2 Mg4'
_cell_volume   127.89328788
_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  0.61083569  0.38916431  0.25000000  1.0
  Li  Li1  1  0.38916431  0.61083569  0.75000000  1.0
  Mg  Mg2  1  0.27783690  0.72216310  0.25000000  1.0
  Mg  Mg3  1  0.94469988  0.05530012  0.25000000  1.0
  Mg  Mg4  1  0.72216310  0.27783690  0.75000000  1.0
  Mg  Mg5  1  0.05530012  0.94469988  0.75000000  1.0
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