Li3Mg

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976139 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Li3Mg

MP-ID

mp-976139

Elements

Sites

Density

0.9206

g/cm³

Volume

81.40

Å³

Cell a

3.0513

Cell b

5.0553

Cell c

5.2769

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.80	5.2769	64.0	(0,0,1)
17.54	5.0553	57.6	(0,1,0)
24.38	3.6505	51.3	(0,1,1)
29.27	3.0513	16.0	(1,0,0)
33.94	2.6415	34.8	(1,0,1)
33.98	2.6385	21.1	(0,0,2)
34.33	2.6123	20.7	(1,1,0)
35.52	2.5276	37.2	(0,2,0)
38.45	2.3411	100.0	(1,1,1)
38.49	2.3391	44.5	(0,1,2)
39.53	2.2796	13.9	(0,2,1)
45.45	1.9958	9.1	(1,0,2)
46.66	1.9465	8.4	(1,2,0)
49.07	1.8564	14.5	(1,1,2)
49.94	1.8262	22.4	(1,2,1)
49.97	1.8252	13.7	(0,2,2)
51.99	1.7590	3.0	(0,0,3)
54.45	1.6851	2.6	(0,3,0)
55.30	1.6613	4.9	(0,1,3)
57.40	1.6052	4.3	(0,3,1)
58.97	1.5664	7.9	(1,2,2)
60.70	1.5256	7.6	(2,0,0)
60.78	1.5239	14.8	(1,0,3)
63.02	1.4751	3.2	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.02400

eV/atom

Energy/atom

-2.85636

eV/atom

Energy above Hull

0.0021

eV/atom

Uncorrected Energy

-2.8564

eV/atom

Volume/atom

20.35

Å³

c/a Ratio

1.7294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

19.333

GPa

G_VRH

11.268

GPa

Young's Modulus E

28.305

GPa

Poisson Ratio ν

0.256

Pugh Ratio K/G

1.716

Vickers Hardness Est.

1.386

GPa

Ductility

Ductile

Anisotropy

0.789

Lame λ

11.821

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.720

Family

Binary Alloy

Matrix Element

Li · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7890

Homogeneous Poisson ν

0.2560

Debye Temperature

423.7

Sound Velocity

3,886.7

m/s

Homogeneity

0.2560

Related Tasks

Related computation task IDs (2)

aaacdoct aaaelbiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976139

Reference Citation

The crystal structure and related material properties of Li3Mg were obtained from the Materials Project database (MP-ID: mp-976139, 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

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Raw CIF Data

# generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05125523
_cell_length_b   5.05526712
_cell_length_c   5.27694310
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mg
_chemical_formula_sum   'Li3 Mg1'
_cell_volume   81.39637365
_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  0.00000000  0.99452550  1.0
  Li  Li1  1  0.50000000  -0.00000000  0.49340361  1.0
  Li  Li2  1  0.50000000  0.50000000  0.83600699  1.0
  Mg  Mg3  1  -0.00000000  0.50000000  0.34273090  1.0

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