Li2Mg

Traditional Materials TRA

MP-ID: mp-976982 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Mg

MP-ID

mp-976982

Elements

Sites

Density

1.0589

g/cm³

Volume

119.76

Å³

Cell a

3.2906

Cell b

7.6032

Cell c

4.9031

α Angle

90.00

β Angle

90.00

γ Angle

77.50

Space Group

Cmcm

Point Group

mmm

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
11.92	7.4230	45.1	(0,1,0)
21.72	4.0912	47.1	(0,1,1)
23.98	3.7115	3.7	(0,2,0)
27.77	3.2127	30.6	(1,0,0)
30.20	2.9593	28.6	(0,2,1)
32.68	2.7401	1.0	(1,-1,0)
33.34	2.6872	10.3	(1,0,1)
36.31	2.4743	26.4	(0,3,0)
36.66	2.4515	27.3	(0,0,2)
37.60	2.3919	100.0	(1,-1,1)
38.68	2.3279	4.8	(0,1,2)
40.85	2.2090	2.2	(0,3,1)
40.94	2.2044	6.7	(1,-2,0)
44.28	2.0456	1.4	(0,2,2)
45.09	2.0106	4.0	(1,-2,1)
45.09	2.0106	4.0	(1,3,1)
46.60	1.9489	14.0	(1,0,2)
49.09	1.8558	1.9	(0,4,0)
51.25	1.7827	6.9	(1,-3,0)
52.55	1.7415	17.8	(0,3,2)
52.74	1.7356	2.3	(0,4,1)
55.88	1.6453	7.8	(2,1,0)
56.11	1.6392	5.0	(1,-2,2)
57.36	1.6063	1.4	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.02998

eV/atom

Energy/atom

-3.01089

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-3.0109

eV/atom

Volume/atom

19.96

Å³

c/a Ratio

1.4900

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0918

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000770

μB/Å³

Elastic Properties

K_VRH

21.725

GPa

G_VRH

-1.706

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-12.734

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-8.994

Lame λ

22.862

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

0.699

Family

Binary Alloy

Matrix Element

Li · 0.667

Related Tasks

Related computation task IDs (2)

aaacdpmo aaaemoiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976982

Reference Citation

The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-976982, 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   3.29063091
_cell_length_b   7.60314639
_cell_length_c   4.90306855
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   77.50237049
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mg
_chemical_formula_sum   'Li4 Mg2'
_cell_volume   119.76391562
_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  0.98108575  0.03783250  -0.00000000  1.0
  Li  Li1  1  0.64207558  0.71585283  0.00000000  1.0
  Li  Li2  1  0.79669425  0.40661250  0.50000100  1.0
  Li  Li3  1  0.13570442  0.72859217  0.50000100  1.0
  Mg  Mg4  1  0.31193133  0.37614035  0.00000000  1.0
  Mg  Mg5  1  0.46584767  0.06830465  0.50000100  1.0

Get direct link