Li2PbAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30403 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li2PbAu

MP-ID

mp-30403

Elements

Sites

Density

9.4393

g/cm³

Volume

73.54

Å³

Cell a

4.7027

Cell b

4.7027

Cell c

4.7027

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

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
23.16	3.8398	100.0	(1,0,0)
38.28	2.3514	31.3	(1,1,2)
38.28	2.3514	62.6	(1,-1,0)
45.22	2.0053	40.1	(2,1,0)
45.22	2.0053	13.4	(1,-1,1)
55.25	1.6627	5.5	(2,2,0)
55.25	1.6627	11.0	(2,0,2)
60.70	1.5258	7.5	(1,1,3)
60.70	1.5258	9.4	(2,0,-1)
60.70	1.5258	5.6	(1,3,1)
69.20	1.3576	8.5	(1,0,3)
69.20	1.3576	11.4	(3,3,2)
69.20	1.3576	11.4	(3,0,1)
69.20	1.3576	2.8	(0,3,1)
74.07	1.2799	1.1	(0,0,3)
74.07	1.2799	7.5	(2,2,-1)
74.07	1.2799	7.5	(3,3,1)
74.07	1.2799	1.1	(0,3,0)
81.95	1.1757	3.7	(2,2,4)
81.95	1.1757	3.7	(0,2,-2)
81.95	1.1757	1.8	(2,4,2)
81.95	1.1757	1.8	(2,-2,0)
86.59	1.1242	1.5	(2,1,4)
86.59	1.1242	5.3	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.40279

eV/atom

Energy/atom

-3.10388

eV/atom

Energy above Hull

0.0043

eV/atom

Uncorrected Energy

-28.3703

eV/atom

Volume/atom

18.39

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

44.376

GPa

G_VRH

11.552

GPa

Young's Modulus E

31.889

GPa

Poisson Ratio ν

0.380

Pugh Ratio K/G

3.841

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

12.308

Lame λ

36.675

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

0.0999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7313

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.518

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.506

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

12.3080

Homogeneous Poisson ν

0.3800

Debye Temperature

140.8

Sound Velocity

1,248.9

m/s

Homogeneity

0.3800

Related Tasks

Related computation task IDs (5)

aaadmkme aaadrmoz aaaeimec aaaeutck aaafjkbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30403

Reference Citation

The crystal structure and related material properties of Li2PbAu were obtained from the Materials Project database (MP-ID: mp-30403, 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_Li2PbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70273384
_cell_length_b   4.70273362
_cell_length_c   4.70273460
_cell_angle_alpha   60.00000014
_cell_angle_beta   60.00000168
_cell_angle_gamma   59.99999138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PbAu
_chemical_formula_sum   'Li2 Pb1 Au1'
_cell_volume   73.54213417
_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
  Pb  Pb2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au3  1  0.75000000  0.75000000  0.75000000  1.0

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