Li2MgPb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30758 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Li2MgPb

MP-ID

mp-30758

Elements

Sites

Density

5.3236

g/cm³

Volume

76.54

Å³

Cell a

4.7658

Cell b

4.7658

Cell c

4.7658

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 22)

2θ	d (Å)	I	hkl
22.85	3.8913	100.0	(1,0,0)
26.45	3.3699	81.3	(1,1,0)
37.75	2.3829	77.9	(2,1,1)
44.59	2.0322	41.2	(2,1,0)
44.59	2.0322	13.7	(1,2,0)
46.69	1.9456	24.0	(2,0,0)
54.46	1.6850	13.7	(2,2,0)
59.81	1.5462	15.7	(3,1,1)
59.81	1.5462	7.9	(2,-1,0)
61.53	1.5071	10.7	(3,1,2)
61.53	1.5071	21.3	(2,1,-1)
68.16	1.3758	21.2	(3,1,0)
68.16	1.3758	7.1	(1,3,0)
72.93	1.2971	6.8	(2,0,3)
72.93	1.2971	11.3	(2,2,-1)
80.64	1.1915	4.5	(4,2,2)
80.64	1.1915	4.5	(2,4,2)
85.17	1.1393	11.1	(4,2,1)
85.17	1.1392	7.9	(2,-2,1)
86.67	1.1233	2.2	(1,1,4)
86.67	1.1233	8.8	(3,0,-1)
86.67	1.1233	5.5	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.22760

eV/atom

Energy/atom

-2.51784

eV/atom

Energy above Hull

0.0285

eV/atom

Uncorrected Energy

-16.6256

eV/atom

Volume/atom

19.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

36.254

GPa

G_VRH

14.747

GPa

Young's Modulus E

38.959

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.458

Vickers Hardness Est.

0.370

GPa

Ductility

Brittle

Anisotropy

12.267

Lame λ

26.423

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

0.000

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

0.2291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.878%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5536

smaller = more stable mixing

VEC

2.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.935

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

12.2670

Homogeneous Poisson ν

0.3210

Debye Temperature

207.4

Sound Velocity

1,864.1

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (3)

aaacawwf aaadslzo aaaehkzq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30758

Reference Citation

The crystal structure and related material properties of Li2MgPb were obtained from the Materials Project database (MP-ID: mp-30758, 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_Li2MgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76580371
_cell_length_b   4.76580342
_cell_length_c   4.76580400
_cell_angle_alpha   59.99999597
_cell_angle_beta   59.99999800
_cell_angle_gamma   59.99999664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgPb
_chemical_formula_sum   'Li2 Mg1 Pb1'
_cell_volume   76.54087532
_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  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb3  1  0.50000000  0.50000000  0.50000000  1.0

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