Li2Mg

Traditional Materials TRA

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

Materials Project API

Basic Information

Formula

Li2Mg

MP-ID

mp-976843

Elements

Sites

Density

1.0458

g/cm³

Volume

121.26

Å³

Cell a

3.3097

Cell b

5.7438

Cell c

7.0173

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

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
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)

Get direct link

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

Å³

c/a Ratio

2.1202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0139

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

K_VRH

20.847

GPa

G_VRH

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

Score

0.701

Family

Binary Alloy

Matrix Element

Li · 0.667

Related Tasks

Related computation task IDs (2)

aaacdpei aaaektfn

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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

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

Get direct link