Li2MgSi

Elasticity Data ELA

MP-ID: mp-1018009 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2MgSi

MP-ID

mp-1018009

Elements

Sites

Density

1.7236

g/cm³

Volume

63.85

Å³

Cell a

4.4863

Cell b

4.4863

Cell c

4.4863

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
24.30	3.6630	64.3	(1,1,1)
40.20	2.2431	100.0	(2,1,1)
47.53	1.9130	27.9	(2,2,1)
58.16	1.5861	16.4	(2,2,0)
63.96	1.4555	11.1	(3,2,2)
73.06	1.2951	32.5	(3,3,2)
78.30	1.2210	8.4	(3,3,3)
86.84	1.1216	10.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.21001

eV/atom

Energy/atom

-2.92842

eV/atom

Energy above Hull

0.0105

eV/atom

Uncorrected Energy

-4.7001

eV/atom

Volume/atom

15.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.099

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

44.934

GPa

G_VRH

36.356

GPa

Young's Modulus E

85.901

GPa

Poisson Ratio ν

0.181

Pugh Ratio K/G

1.236

Vickers Hardness Est.

9.774

GPa

Ductility

Ductile

Anisotropy

1.829

Lame λ

20.697

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.250

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.8290

Homogeneous Poisson ν

0.1810

Debye Temperature

598.2

Sound Velocity

5,060.3

m/s

Homogeneity

0.1810

Related Tasks

Related computation task IDs (2)

aaacisyc aaaeiltp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018009

Reference Citation

The crystal structure and related material properties of Li2MgSi were obtained from the Materials Project database (MP-ID: mp-1018009, 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_Li2MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48627348
_cell_length_b   4.48627348
_cell_length_c   4.48627348
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgSi
_chemical_formula_sum   'Li2 Mg1 Si1'
_cell_volume   63.84725572
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si3  1  -0.00000000  0.00000000  -0.00000000  1.0

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