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Li5Mg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865604 · Space group: P-62m (#189)

Basic Information

Formula
Li5Mg
MP-ID
mp-865604
Elements
2
Sites
6
Density
0.8050
g/cm³
Volume
121.73
ų
Cell a
5.0532
Å
Cell b
5.2741
Å
Cell c
5.2741
Å
α Angle
60.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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
17.55 5.0532 39.4 (1,0,-1,0)
19.43 4.5675 31.1 (0,0,0,1)
19.43 4.5675 62.2 (0,1,-1,1)
26.30 3.3885 86.5 (1,0,-1,1)
34.00 2.6371 33.4 (0,1,-1,2)
34.00 2.6371 16.7 (0,2,-2,1)
35.53 2.5266 39.7 (2,0,-2,0)
38.51 2.3379 100.0 (1,1,-2,2)
38.51 2.3379 50.0 (1,2,-3,1)
39.46 2.2838 4.7 (0,0,0,2)
39.46 2.2838 4.7 (0,2,-2,2)
39.46 2.2838 4.7 (0,2,-2,0)
40.81 2.2109 26.0 (2,0,-2,1)
43.49 2.0811 7.2 (1,0,-1,2)
43.49 2.0811 7.2 (1,2,-3,2)
43.49 2.0811 7.2 (1,2,-3,0)
49.99 1.8244 21.8 (2,1,-3,2)
49.99 1.8244 10.9 (2,2,-4,1)
53.05 1.7264 5.7 (0,1,-1,3)
53.05 1.7264 1.9 (0,2,-2,-1)
53.05 1.7264 3.8 (0,3,-3,2)
54.13 1.6942 3.5 (2,0,-2,2)
54.13 1.6942 7.1 (2,2,-4,2)
54.48 1.6844 1.8 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-0.01412
eV/atom
Energy/atom
-2.69793
eV/atom
Energy above Hull
0.0033
eV/atom
Uncorrected Energy
-2.6979
eV/atom
Volume/atom
20.29
ų
c/a Ratio
1.0437

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
17.412
GPa
GVRH
9.799
GPa
Young's Modulus E
24.753
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.777
Vickers Hardness Est.
0.879
GPa
Ductility
Brittle
Anisotropy
0.766
Lame λ
10.879
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.710
Family
Binary Alloy
Matrix Element
Li · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7660
Homogeneous Poisson ν
0.2630
Debye Temperature
423.4
K
Sound Velocity
3,879.5
m/s
Homogeneity
0.2630

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865604
Reference Citation

The crystal structure and related material properties of Li5Mg were obtained from the Materials Project database (MP-ID: mp-865604, 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_Li5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05319898
_cell_length_b   5.27412392
_cell_length_c   5.27412562
_cell_angle_alpha   60.00000814
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mg
_chemical_formula_sum   'Li5 Mg1'
_cell_volume   121.73006847
_cell_formula_units_Z   1
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  -0.00000000  0.99891681  0.00108319  1.0
  Li  Li1  1  0.50000000  0.33333400  0.99999900  1.0
  Li  Li2  1  -0.00000000  0.33441819  0.33333200  1.0
  Li  Li3  1  0.50000000  0.00000000  0.66666600  1.0
  Li  Li4  1  0.00000000  0.66666600  0.66558281  1.0
  Mg  Mg5  1  0.50000000  0.66666600  0.33333400  1.0
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