Li2Mg

Traditional Materials TRA

MP-ID: mp-977207 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li2Mg

MP-ID

mp-977207

Elements

Sites

Density

1.0013

g/cm³

Volume

126.65

Å³

Cell a

3.0783

Cell b

3.0783

Cell c

15.4339

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
11.47	7.7170	100.0	(0,0,0,2)
23.05	3.8585	20.1	(0,0,0,4)
33.62	2.6659	11.1	(1,0,-1,0)
33.62	2.6659	5.6	(0,1,-1,0)
34.13	2.6270	21.2	(1,0,-1,1)
34.13	2.6270	10.6	(0,1,-1,1)
34.88	2.5723	20.1	(0,0,0,6)
35.63	2.5197	6.2	(1,0,-1,2)
35.63	2.5197	3.1	(0,1,-1,2)
38.02	2.3670	47.3	(1,0,-1,3)
38.02	2.3670	23.6	(0,1,-1,3)
41.16	2.1933	4.2	(1,0,-1,4)
41.16	2.1933	2.1	(0,1,-1,4)
44.93	2.0176	9.3	(1,0,-1,5)
44.93	2.0176	4.7	(0,1,-1,5)
47.11	1.9292	2.7	(0,0,0,8)
49.22	1.8511	7.4	(1,0,-1,6)
49.22	1.8511	3.7	(0,1,-1,6)
53.97	1.6990	5.4	(1,0,-1,7)
53.97	1.6990	2.7	(0,1,-1,7)
59.11	1.5629	1.3	(1,0,-1,8)
59.93	1.5434	1.3	(0,0,0,10)
60.12	1.5391	4.0	(2,-1,-1,0)
60.12	1.5391	7.9	(1,1,-2,0)

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Energy Properties

Formation Energy/atom

-0.01519

eV/atom

Energy/atom

-2.99610

eV/atom

Energy above Hull

0.0196

eV/atom

Uncorrected Energy

-2.9961

eV/atom

Volume/atom

21.11

Å³

c/a Ratio

5.0138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

20.429

GPa

G_VRH

3.332

GPa

Young's Modulus E

9.481

GPa

Poisson Ratio ν

0.423

Pugh Ratio K/G

6.131

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.623

Lame λ

18.208

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

0.690

Family

Binary Alloy

Matrix Element

Li · 0.667

Related Tasks

Related computation task IDs (2)

aaacdprp aaaemsgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977207

Reference Citation

The crystal structure and related material properties of Li2Mg were obtained from the Materials Project database (MP-ID: mp-977207, 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_Li2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07827066
_cell_length_b   3.07826882
_cell_length_c   15.43389647
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mg
_chemical_formula_sum   'Li4 Mg2'
_cell_volume   126.65416461
_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  0.00000000  0.00000000  0.99946135  1.0
  Li  Li1  1  -0.00000000  -0.00000000  0.33387165  1.0
  Li  Li2  1  0.66666800  0.33333400  0.49946135  1.0
  Li  Li3  1  0.66666800  0.33333400  0.83387165  1.0
  Mg  Mg4  1  0.66666800  0.33333400  0.16666700  1.0
  Mg  Mg5  1  0.00000000  -0.00000000  0.66666700  1.0

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