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Li5Mg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981935 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula
Li5Mg
MP-ID
mp-981935
Elements
2
Sites
6
Density
0.8124
g/cm³
Volume
120.62
ų
Cell a
5.2842
Å
Cell b
5.2830
Å
Cell c
5.8551
Å
α Angle
117.08
°
β Angle
63.18
°
γ Angle
120.01
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
hR
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
17.78 4.9894 67.5 (0,0,1)
20.28 4.3793 100.0 (1,0,0)
20.33 4.3685 49.7 (0,1,0)
22.73 3.9127 36.6 (0,1,-1)
22.81 3.8993 72.7 (1,0,1)
30.83 2.9006 32.8 (1,0,-1)
30.95 2.8889 16.2 (0,1,1)
33.93 2.6421 29.7 (2,-1,1)
33.94 2.6415 59.2 (1,1,0)
35.76 2.5112 11.5 (0,1,-2)
35.89 2.5021 22.7 (1,-1,-1)
36.00 2.4947 67.6 (0,0,2)
38.49 2.3390 44.2 (1,1,-1)
38.49 2.3390 44.2 (1,-2,2)
38.56 2.3349 43.9 (2,-1,0)
38.56 2.3349 43.9 (2,-1,2)
38.64 2.3300 43.7 (1,1,1)
38.64 2.3300 43.7 (1,-2,0)
39.84 2.2630 7.9 (0,2,-1)
39.88 2.2608 7.9 (2,0,1)
39.88 2.2608 7.9 (2,-2,1)
41.23 2.1896 7.7 (2,0,0)
41.23 2.1896 7.7 (2,-2,2)
41.34 2.1842 7.6 (0,2,0)
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Energy Properties

Formation Energy/atom
-0.01446
eV/atom
Energy/atom
-2.69827
eV/atom
Energy above Hull
0.0029
eV/atom
Uncorrected Energy
-2.6983
eV/atom
Volume/atom
20.10
ų
c/a Ratio
1.1080

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
17.319
GPa
GVRH
8.460
GPa
Young's Modulus E
21.826
GPa
Poisson Ratio ν
0.290
Pugh Ratio K/G
2.047
Vickers Hardness Est.
0.016
GPa
Ductility
Brittle
Anisotropy
0.735
Lame λ
11.679
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
0.7350
Homogeneous Poisson ν
0.2900
Debye Temperature
394.1
K
Sound Velocity
3,599.9
m/s
Homogeneity
0.2900

Related Tasks

Related computation task IDs (1)
aaaekvwb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-981935
Reference Citation

The crystal structure and related material properties of Li5Mg were obtained from the Materials Project database (MP-ID: mp-981935, 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_Li5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28420511
_cell_length_b   5.28297961
_cell_length_c   5.85511998
_cell_angle_alpha   117.07601277
_cell_angle_beta   63.17632132
_cell_angle_gamma   120.00766184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mg
_chemical_formula_sum   'Li5 Mg1'
_cell_volume   120.61517003
_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  -0.00317221  0.00000000  -0.00000000  1.0
  Li  Li1  1  0.66990228  0.33651168  0.99974458  1.0
  Li  Li2  1  0.33313518  0.66348932  0.00025542  1.0
  Li  Li3  1  0.49961172  0.83358807  0.50118090  1.0
  Li  Li4  1  0.16720456  0.16641293  0.49882010  1.0
  Mg  Mg5  1  0.83331447  0.50000000  0.50000000  1.0
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