LiMg2Ga

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30648 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiMg2Ga

MP-ID

mp-30648

Elements

Sites

Density

2.7926

g/cm³

Volume

74.49

Å³

Cell a

4.7229

Cell b

4.7229

Cell c

4.7229

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 13)

2θ	d (Å)	I	hkl
23.06	3.8562	67.9	(1,1,1)
26.69	3.3396	5.4	(1,1,0)
38.11	2.3614	100.0	(2,1,1)
45.02	2.0138	34.2	(2,2,1)
47.14	1.9281	1.6	(2,2,2)
54.99	1.6698	16.7	(2,2,0)
60.41	1.5323	13.7	(3,2,2)
62.15	1.4935	2.1	(3,2,1)
68.87	1.3634	32.8	(3,3,2)
73.70	1.2854	10.0	(3,3,3)
81.53	1.1807	9.9	(4,2,2)
86.13	1.1290	9.9	(4,3,2)
87.66	1.1132	1.1	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.16065

eV/atom

Energy/atom

-2.21014

eV/atom

Energy above Hull

0.0060

eV/atom

Uncorrected Energy

-2.2101

eV/atom

Volume/atom

18.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

38.321

GPa

G_VRH

26.698

GPa

Young's Modulus E

64.999

GPa

Poisson Ratio ν

0.217

Pugh Ratio K/G

1.435

Vickers Hardness Est.

5.951

GPa

Ductility

Ductile

Anisotropy

1.979

Lame λ

20.522

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.726%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2965

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.188

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.9790

Homogeneous Poisson ν

0.2170

Debye Temperature

384.0

Sound Velocity

3,419.9

m/s

Homogeneity

0.2170

Related Tasks

Related computation task IDs (5)

aaadmngg aaadrmni aaadyngr aaaeqqog aaafjjvb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30648

Reference Citation

The crystal structure and related material properties of LiMg2Ga were obtained from the Materials Project database (MP-ID: mp-30648, 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_LiMg2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72285670
_cell_length_b   4.72285670
_cell_length_c   4.72285670
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Ga
_chemical_formula_sum   'Li1 Mg2 Ga1'
_cell_volume   74.49022876
_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
  Mg  Mg1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.25000000  0.25000000  0.25000000  1.0
  Ga  Ga3  1  0.00000000  0.00000000  0.00000000  1.0

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