LiMg6Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021278 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Ga

MP-ID

mp-1021278

Elements

Sites

Density

2.1668

g/cm³

Volume

341.02

Å³

Cell a

4.9872

Cell b

6.2557

Cell c

10.9307

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

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
16.22	5.4654	3.7	(0,0,2)
16.33	5.4294	45.8	(0,1,1)
17.79	4.9872	2.6	(1,0,0)
24.16	3.6839	2.3	(1,0,2)
24.23	3.6729	35.9	(1,1,1)
28.35	3.1485	12.2	(0,1,3)
32.77	2.7327	13.0	(0,0,4)
33.00	2.7147	24.7	(0,2,2)
33.66	2.6623	15.6	(1,1,3)
33.83	2.6498	1.2	(1,2,0)
36.02	2.4936	37.7	(2,0,0)
37.53	2.3965	50.1	(1,0,4)
37.73	2.3844	100.0	(1,2,2)
39.78	2.2660	9.9	(2,1,1)
43.87	2.0638	3.6	(0,1,5)
44.22	2.0483	3.6	(0,3,1)
46.45	1.9548	6.2	(2,1,3)
47.69	1.9069	5.9	(1,1,5)
47.81	1.9023	1.2	(1,2,4)
48.02	1.8947	5.7	(1,3,1)
49.48	1.8420	7.9	(2,0,4)
49.64	1.8364	15.1	(2,2,2)
50.42	1.8098	2.4	(0,3,3)
53.89	1.7013	3.9	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.02926

eV/atom

Energy/atom

-1.86924

eV/atom

Energy above Hull

0.0541

eV/atom

Uncorrected Energy

-1.8692

eV/atom

Volume/atom

21.31

Å³

c/a Ratio

2.1918

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.7958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.333%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2107

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.793

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021278

Reference Citation

The crystal structure and related material properties of LiMg6Ga were obtained from the Materials Project database (MP-ID: mp-1021278, 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…

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Raw CIF Data

# generated using pymatgen
data_LiMg6Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98716300
_cell_length_b   6.25572000
_cell_length_c   10.93070100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Ga
_chemical_formula_sum   'Li2 Mg12 Ga2'
_cell_volume   341.01923788
_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  0.50000000  0.00000000  0.16737200  1.0
  Li  Li1  1  0.50000000  0.50000000  0.66737200  1.0
  Mg  Mg2  1  0.50000000  0.24915100  0.41646300  1.0
  Mg  Mg3  1  0.50000000  0.75084900  0.41646300  1.0
  Mg  Mg4  1  0.00000000  0.74941700  0.08513400  1.0
  Mg  Mg5  1  0.00000000  0.25058300  0.08513400  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33210200  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33140500  1.0
  Mg  Mg8  1  0.50000000  0.74915100  0.91646300  1.0
  Mg  Mg9  1  0.50000000  0.25084900  0.91646300  1.0
  Mg  Mg10  1  0.00000000  0.24941700  0.58513400  1.0
  Mg  Mg11  1  0.00000000  0.75058300  0.58513400  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83210200  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83140500  1.0
  Ga  Ga14  1  0.50000000  0.50000000  0.16592300  1.0
  Ga  Ga15  1  0.50000000  0.00000000  0.66592300  1.0

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