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Li2Mg

Traditional Materials TRA

MP-ID: mp-976843 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mg
MP-ID
mp-976843
Elements
2
Sites
6
Density
1.0458
g/cm³
Volume
121.26
ų
Cell a
3.3097
Å
Cell b
5.7438
Å
Cell c
7.0173
Å
α Angle
72.47
°
β Angle
90.00
°
γ Angle
106.75
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.29 6.6613 100.0 (0,0,1)
16.98 5.2211 12.7 (0,1,0)
24.75 3.5967 20.9 (0,1,-1)
26.77 3.3307 6.6 (0,0,2)
26.84 3.3212 9.5 (0,1,2)
28.29 3.1551 13.7 (1,-1,0)
30.17 2.9624 32.6 (1,-1,-1)
32.67 2.7410 15.9 (0,2,1)
34.35 2.6106 6.3 (0,2,0)
36.27 2.4769 34.5 (0,1,-2)
36.45 2.4653 33.2 (0,2,2)
36.98 2.4308 11.3 (1,-2,-1)
37.35 2.4076 63.8 (1,-1,-2)
37.50 2.3985 31.2 (1,-2,0)
37.50 2.3985 31.2 (1,1,0)
38.76 2.3233 9.5 (0,1,3)
41.24 2.1890 1.6 (1,-1,2)
41.24 2.1890 1.6 (1,0,-2)
41.35 2.1836 1.9 (1,-2,-2)
42.75 2.1153 6.4 (1,-2,1)
42.75 2.1153 6.4 (1,1,-1)
44.48 2.0368 2.5 (0,2,3)
47.80 1.9029 5.9 (1,0,3)
49.40 1.8450 3.5 (0,1,-3)
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Energy Properties

Formation Energy/atom
-0.03175
eV/atom
Energy/atom
-3.01266
eV/atom
Energy above Hull
0.0031
eV/atom
Uncorrected Energy
-3.0127
eV/atom
Volume/atom
20.21
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0139
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų

Elastic Properties

KVRH
20.847
GPa
GVRH
15.238
GPa
Young's Modulus E
36.758
GPa
Poisson Ratio ν
0.206
Pugh Ratio K/G
1.368
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-2.252
Lame λ
10.688
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
0.701
Family
Binary Alloy
Matrix Element
Li · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976843
Reference Citation

The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-976843, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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   3.30973899
_cell_length_b   5.74375527
_cell_length_c   7.01731907
_cell_angle_alpha   72.47382772
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.74522524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mg
_chemical_formula_sum   'Li4 Mg2'
_cell_volume   121.26361062
_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  0.02941295  0.05882289  0.95934595  1.0
  Li  Li1  1  0.69859971  0.39720041  0.10953837  1.0
  Li  Li2  1  0.35695529  0.71391159  0.27934963  1.0
  Li  Li3  1  0.02614405  0.05228911  0.42954305  1.0
  Mg  Mg4  1  0.68634168  0.37268336  0.61130085  1.0
  Mg  Mg5  1  0.36921332  0.73842764  0.77758815  1.0
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