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LiMg

Traditional Materials TRA

MP-ID: mp-1094592 · Space group: P3m1 (#156)

Basic Information

Formula
LiMg
MP-ID
mp-1094592
Elements
2
Sites
6
Density
1.2213
g/cm³
Volume
127.45
ų
Cell a
3.1148
Å
Cell b
3.1148
Å
Cell c
15.1688
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.83 15.1688 100.0 (0,0,0,1)
11.67 7.5844 63.7 (0,0,0,2)
17.54 5.0563 9.5 (0,0,0,3)
23.46 3.7922 17.0 (0,0,0,4)
29.44 3.0338 2.8 (0,0,0,5)
33.21 2.6975 21.5 (1,0,-1,0)
33.21 2.6975 10.7 (1,-1,0,0)
33.75 2.6558 18.6 (1,0,-1,1)
33.75 2.6558 9.3 (1,-1,0,1)
35.32 2.5415 9.1 (1,0,-1,2)
35.32 2.5415 4.5 (1,-1,0,2)
35.51 2.5281 30.8 (0,0,0,6)
37.80 2.3800 79.1 (1,0,-1,3)
37.80 2.3800 39.6 (1,-1,0,3)
41.06 2.1981 6.5 (1,0,-1,4)
41.06 2.1981 3.3 (1,-1,0,4)
44.97 2.0159 6.1 (1,0,-1,5)
44.97 2.0159 3.0 (1,-1,0,5)
47.98 1.8961 1.2 (0,0,0,8)
49.41 1.8446 13.4 (1,0,-1,6)
49.41 1.8446 6.7 (1,-1,0,6)
54.30 1.6894 5.7 (1,0,-1,7)
54.30 1.6894 2.9 (1,-1,0,7)
59.34 1.5574 6.7 (1,1,-2,0)
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Energy Properties

Formation Energy/atom
-0.01137
eV/atom
Energy/atom
-3.28938
eV/atom
Energy above Hull
0.0408
eV/atom
Uncorrected Energy
-3.2894
eV/atom
Volume/atom
21.24
ų
c/a Ratio
4.8700

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0045
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.597
Family
Binary Alloy
Matrix Element
Li · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1094592
Reference Citation

The crystal structure and related material properties of LiMg were obtained from the Materials Project database (MP-ID: mp-1094592, 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_LiMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11474835
_cell_length_b   3.11474835
_cell_length_c   15.16882803
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99996872
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg
_chemical_formula_sum   'Li3 Mg3'
_cell_volume   127.44673808
_cell_formula_units_Z   3
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  0.33333300  0.66666700  0.83062616  1.0
  Li  Li1  1  0.00000000  -0.00000000  0.66813408  1.0
  Li  Li2  1  0.33333300  0.66666700  0.16677625  1.0
  Mg  Mg3  1  0.00000000  -0.00000000  0.00157258  1.0
  Mg  Mg4  1  0.33333300  0.66666700  0.50253363  1.0
  Mg  Mg5  1  0.00000000  -0.00000000  0.33035529  1.0
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