LiMg6Sn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021398 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg6Sn

MP-ID

mp-1021398

Elements

Sites

Density

2.5092

g/cm³

Volume

359.32

Å³

Cell a

5.1010

Cell b

6.3109

Cell c

11.1617

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
15.88	5.5808	17.0	(0,0,2)
16.13	5.4936	82.1	(0,1,1)
17.38	5.1010	14.1	(1,0,0)
23.63	3.7652	14.4	(1,0,2)
23.80	3.7381	71.4	(1,1,1)
27.84	3.2050	23.7	(0,1,3)
28.28	3.1554	4.7	(0,2,0)
32.08	2.7904	14.9	(0,0,4)
32.60	2.7468	28.0	(0,2,2)
33.01	2.7138	30.7	(1,1,3)
33.39	2.6835	6.2	(1,2,0)
35.19	2.5505	37.8	(2,0,0)
36.71	2.4481	51.5	(1,0,4)
37.18	2.4185	100.0	(1,2,2)
38.82	2.3198	4.1	(2,0,2)
38.93	2.3134	19.2	(2,1,1)
42.98	2.1046	8.0	(0,1,5)
43.28	2.0903	3.2	(0,2,4)
43.79	2.0672	7.6	(0,3,1)
45.45	1.9957	12.9	(2,1,3)
45.74	1.9836	2.7	(2,2,0)
46.69	1.9455	11.3	(1,1,5)
46.98	1.9342	4.9	(1,2,4)
47.45	1.9159	10.7	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.05064

eV/atom

Energy/atom

-2.01330

eV/atom

Energy above Hull

0.0661

eV/atom

Uncorrected Energy

-2.0133

eV/atom

Volume/atom

22.46

Å³

c/a Ratio

2.1881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

0.6351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2546

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.830

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021398

Reference Citation

The crystal structure and related material properties of LiMg6Sn were obtained from the Materials Project database (MP-ID: mp-1021398, 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_LiMg6Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10104200
_cell_length_b   6.31086900
_cell_length_c   11.16166800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6Sn
_chemical_formula_sum   'Li2 Mg12 Sn2'
_cell_volume   359.31650360
_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  0.50000000  0.16686200  1.0
  Li  Li1  1  0.50000000  0.00000000  0.66686200  1.0
  Mg  Mg2  1  0.50000000  0.25076700  0.41639700  1.0
  Mg  Mg3  1  0.50000000  0.74923300  0.41639700  1.0
  Mg  Mg4  1  0.00000000  0.74519000  0.08302000  1.0
  Mg  Mg5  1  0.00000000  0.25481000  0.08302000  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.33530800  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33249900  1.0
  Mg  Mg8  1  0.50000000  0.75076700  0.91639700  1.0
  Mg  Mg9  1  0.50000000  0.24923300  0.91639700  1.0
  Mg  Mg10  1  0.00000000  0.24519000  0.58302000  1.0
  Mg  Mg11  1  0.00000000  0.75481000  0.58302000  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.83530800  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83249900  1.0
  Sn  Sn14  1  0.50000000  0.00000000  0.16649400  1.0
  Sn  Sn15  1  0.50000000  0.50000000  0.66649400  1.0

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