PbAu3

Traditional Materials TRA

MP-ID: mp-982246 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

PbAu3

MP-ID

mp-982246

Elements

Sites

Density

15.6961

g/cm³

Volume

84.43

Å³

Cell a

4.9243

Cell b

4.9243

Cell c

4.9243

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 5)

2θ	d (Å)	I	hkl
36.49	2.4621	100.0	(2,1,1)
52.57	1.7410	17.9	(2,2,0)
65.68	1.4215	37.0	(3,3,2)
77.54	1.2311	11.8	(4,2,2)
88.88	1.1011	17.7	(3,2,-1)

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Energy Properties

Formation Energy/atom

0.02890

eV/atom

Energy/atom

-51.98110

eV/atom

Energy above Hull

0.0817

eV/atom

Uncorrected Energy

-3.3555

eV/atom

Volume/atom

21.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

84.473

GPa

G_VRH

-9.012

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-9.373

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.180

Lame λ

90.481

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.832

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadcmjn aaadnukn aaadwppl aaaeteqb aaafjboc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982246

Reference Citation

The crystal structure and related material properties of PbAu3 were obtained from the Materials Project database (MP-ID: mp-982246, 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_PbAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92428597
_cell_length_b   4.92428597
_cell_length_c   4.92428597
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAu3
_chemical_formula_sum   'Pb1 Au3'
_cell_volume   84.43350135
_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
  Pb  Pb0  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au1  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au2  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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