LiMg2Tl

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30759 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiMg2Tl

MP-ID

mp-30759

Elements

Sites

Density

5.0229

g/cm³

Volume

85.93

Å³

Cell a

4.9533

Cell b

4.9533

Cell c

4.9533

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 14)

2θ	d (Å)	I	hkl
21.98	4.0443	100.0	(1,1,1)
25.43	3.5025	32.3	(1,1,0)
36.27	2.4766	74.1	(2,1,1)
42.82	2.1121	54.2	(2,2,1)
44.82	2.0222	10.0	(2,2,2)
52.24	1.7512	13.1	(2,2,0)
57.33	1.6071	23.3	(3,2,2)
58.97	1.5664	13.7	(3,2,1)
65.25	1.4299	26.9	(3,3,2)
69.76	1.3481	17.4	(3,3,1)
77.01	1.2383	8.3	(4,2,2)
81.25	1.1841	17.5	(4,3,2)
82.65	1.1675	6.9	(4,3,3)
88.22	1.1076	12.1	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.08621

eV/atom

Energy/atom

-1.97154

eV/atom

Energy above Hull

0.0275

eV/atom

Uncorrected Energy

-1.9715

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

32.073

GPa

G_VRH

13.480

GPa

Young's Modulus E

35.471

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.379

Vickers Hardness Est.

0.322

GPa

Ductility

Brittle

Anisotropy

8.736

Lame λ

23.086

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

0.4678

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2263

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

8.7360

Homogeneous Poisson ν

0.3160

Debye Temperature

196.3

Sound Velocity

1,833.5

m/s

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaadmvvk aaadrmvk aaadxjna aaaeurdz aaafiidl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30759

Reference Citation

The crystal structure and related material properties of LiMg2Tl were obtained from the Materials Project database (MP-ID: mp-30759, 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_LiMg2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95325613
_cell_length_b   4.95325613
_cell_length_c   4.95325613
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg2Tl
_chemical_formula_sum   'Li1 Mg2 Tl1'
_cell_volume   85.93248279
_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  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg2  1  0.75000000  0.75000000  0.75000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0

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