Li2AgPb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30349 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2AgPb

MP-ID

mp-30349

Elements

Sites

Density

7.3222

g/cm³

Volume

74.60

Å³

Cell a

4.7252

Cell b

4.7252

Cell c

4.7252

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
23.05	3.8581	33.3	(0,0,1)
23.05	3.8581	100.0	(1,0,0)
26.68	3.3412	11.1	(1,1,0)
38.09	2.3626	58.4	(1,0,-1)
38.09	2.3626	38.9	(2,1,1)
38.09	2.3626	19.5	(1,2,1)
44.99	2.0148	17.6	(1,0,2)
44.99	2.0148	29.3	(1,-1,1)
44.99	2.0148	23.4	(2,0,1)
47.11	1.9291	1.8	(2,2,2)
54.96	1.6706	20.1	(2,2,0)
60.38	1.5331	7.4	(1,0,-2)
60.38	1.5331	4.9	(2,0,-1)
60.38	1.5331	9.8	(2,-1,0)
60.38	1.5331	7.4	(1,-2,0)
62.12	1.4942	1.8	(2,1,-1)
62.12	1.4942	1.8	(3,2,1)
68.83	1.3640	10.2	(1,0,3)
68.83	1.3640	10.2	(2,-1,-1)
68.83	1.3640	10.2	(2,3,3)
68.83	1.3640	10.2	(1,3,0)
73.66	1.2860	1.4	(0,0,3)
73.66	1.2860	2.8	(2,0,3)
73.66	1.2860	4.2	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.26507

eV/atom

Energy/atom

-2.85842

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9103

eV/atom

Volume/atom

18.65

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

39.481

GPa

G_VRH

13.522

GPa

Young's Modulus E

36.409

GPa

Poisson Ratio ν

0.346

Pugh Ratio K/G

2.920

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

11.278

Lame λ

30.466

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

0.1315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5921

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

11.2780

Homogeneous Poisson ν

0.3460

Debye Temperature

171.4

Sound Velocity

1,527.1

m/s

Homogeneity

0.3460

Related Tasks

Related computation task IDs (5)

aaadmjod aaadrmtx aaaehbqu aaaeumlm aaafjkki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30349

Reference Citation

The crystal structure and related material properties of Li2AgPb were obtained from the Materials Project database (MP-ID: mp-30349, 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_Li2AgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72518020
_cell_length_b   4.72517947
_cell_length_c   4.72518156
_cell_angle_alpha   60.00000696
_cell_angle_beta   60.00001201
_cell_angle_gamma   60.00000300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AgPb
_chemical_formula_sum   'Li2 Ag1 Pb1'
_cell_volume   74.60024584
_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  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag2  1  0.75000000  0.75000000  0.75000000  1.0
  Pb  Pb3  1  -0.00000000  -0.00000000  0.00000000  1.0

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