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Li2Mg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977218 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula
Li2Mg
MP-ID
mp-977218
Elements
2
Sites
6
Density
1.0170
g/cm³
Volume
124.70
ų
Cell a
3.0813
Å
Cell b
8.1651
Å
Cell c
5.0470
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
79.12
°
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
11.03 8.0184 100.0 (0,1,0)
20.80 4.2714 8.0 (0,1,1)
22.17 4.0092 12.1 (0,2,0)
28.43 3.1393 12.6 (0,2,1)
33.53 2.6728 4.2 (0,3,0)
33.57 2.6696 14.0 (1,-1,0)
34.56 2.5952 28.4 (1,0,1)
35.58 2.5235 20.5 (0,0,2)
37.36 2.4071 10.0 (0,1,2)
38.10 2.3620 27.9 (0,3,1)
38.14 2.3598 23.9 (1,-1,1)
38.14 2.3598 23.9 (1,2,1)
40.60 2.2220 6.3 (1,-2,0)
42.32 2.1357 4.2 (0,2,2)
44.55 2.0337 4.3 (1,-2,1)
48.89 1.8630 5.1 (0,4,1)
49.58 1.8385 5.0 (1,-3,0)
49.69 1.8349 2.7 (0,3,2)
49.72 1.8339 9.0 (1,-1,2)
55.07 1.6677 4.9 (1,-2,2)
59.60 1.5513 1.4 (0,2,3)
59.97 1.5425 8.5 (1,-4,0)
60.05 1.5406 4.3 (2,1,0)
60.58 1.5284 2.4 (0,5,1)
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Energy Properties

Formation Energy/atom
-0.01699
eV/atom
Energy/atom
-2.99790
eV/atom
Energy above Hull
0.0178
eV/atom
Uncorrected Energy
-2.9979
eV/atom
Volume/atom
20.78
ų
c/a Ratio
1.6380

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
21.078
GPa
GVRH
7.239
GPa
Young's Modulus E
19.486
GPa
Poisson Ratio ν
0.346
Pugh Ratio K/G
2.912
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.880
Lame λ
16.252
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.691
Family
Binary Alloy
Matrix Element
Li · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.8800
Homogeneous Poisson ν
0.3460
Debye Temperature
324.5
K
Sound Velocity
2,997.9
m/s
Homogeneity
0.3460

Related Tasks

Related computation task IDs (2)
aaacdpua aaaeltrn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977218
Reference Citation

The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-977218, 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_Li2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08128808
_cell_length_b   8.16509378
_cell_length_c   5.04703991
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   79.12385622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mg
_chemical_formula_sum   'Li4 Mg2'
_cell_volume   124.69763900
_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  0.00185665  0.99628770  0.00000000  1.0
  Li  Li1  1  0.66711729  0.66576442  0.00000000  1.0
  Li  Li2  1  0.44399371  0.11201258  0.50000100  1.0
  Li  Li3  1  0.10925435  0.78148930  0.50000100  1.0
  Mg  Mg4  1  0.33627605  0.32744790  0.00000000  1.0
  Mg  Mg5  1  0.77483595  0.45033010  0.50000100  1.0
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