Pb3Au

Traditional Materials TRA

MP-ID: mp-30412 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Pb3Au

MP-ID

mp-30412

Elements

Sites

Density

12.3254

g/cm³

Volume

441.13

Å³

Cell a

6.0839

Cell b

9.0244

Cell c

9.0244

α Angle

83.60

β Angle

70.66

γ Angle

70.66

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
10.39	8.5151	4.7	(0,1,0)
16.26	5.4506	1.6	(1,0,0)
16.33	5.4289	3.2	(1,1,0)
16.38	5.4120	1.6	(1,1,1)
20.86	4.2575	2.3	(0,2,0)
21.95	4.0498	1.4	(1,0,-1)
22.01	4.0390	1.4	(1,1,-1)
26.62	3.3481	1.4	(1,2,-1)
29.64	3.0136	1.4	(0,2,2)
29.71	3.0075	1.5	(0,2,-2)
30.43	2.9377	33.8	(1,0,-2)
30.48	2.9329	34.1	(1,1,-2)
30.61	2.9208	34.6	(1,3,0)
30.62	2.9196	34.3	(1,3,1)
31.16	2.8702	55.4	(2,1,0)
31.29	2.8589	56.3	(2,2,1)
31.52	2.8384	100.0	(0,3,0)
32.86	2.7253	6.9	(2,0,0)
33.00	2.7145	6.9	(2,2,0)
33.00	2.7145	6.9	(2,0,2)
33.11	2.7060	6.9	(2,2,2)
33.25	2.6944	30.5	(0,3,1)
33.29	2.6911	30.7	(0,3,-1)
33.91	2.6438	36.7	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.06183

eV/atom

Energy/atom

-54.92192

eV/atom

Energy above Hull

0.0051

eV/atom

Uncorrected Energy

-54.9219

eV/atom

Volume/atom

27.57

Å³

c/a Ratio

1.4833

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 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

0.883

Family

Binary Alloy

Matrix Element

Pb · 0.750

Related Tasks

Related computation task IDs (5)

aaadnjmp aaadrcle aaaemnfy aaaetmnj aaafwvzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30412

Reference Citation

The crystal structure and related material properties of Pb3Au were obtained from the Materials Project database (MP-ID: mp-30412, 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_Pb3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08392049
_cell_length_b   9.02435237
_cell_length_c   9.02435163
_cell_angle_alpha   83.59842786
_cell_angle_beta   70.65997533
_cell_angle_gamma   70.65996322
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb3Au
_chemical_formula_sum   'Pb12 Au4'
_cell_volume   441.12608745
_cell_formula_units_Z   4
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  0.35673131  0.64182437  0.64278383  1.0
  Pb  Pb1  1  0.00000000  0.64164763  0.35835237  1.0
  Pb  Pb2  1  -0.00000000  0.35739587  0.64260413  1.0
  Pb  Pb3  1  0.64326869  0.35721617  0.35817563  1.0
  Pb  Pb4  1  0.85135939  0.00034083  0.80648051  1.0
  Pb  Pb5  1  0.34234242  0.80842419  0.99960140  1.0
  Pb  Pb6  1  0.14864061  0.19351949  0.99965917  1.0
  Pb  Pb7  1  0.65765758  0.00039860  0.19157581  1.0
  Pb  Pb8  1  0.48189015  0.99949550  0.59203243  1.0
  Pb  Pb9  1  0.92478810  0.59509732  0.00139763  1.0
  Pb  Pb10  1  0.51810985  0.40796757  0.00050550  1.0
  Pb  Pb11  1  0.07521190  0.99860237  0.40490268  1.0
  Au  Au12  1  0.79512683  0.70392886  0.70450180  1.0
  Au  Au13  1  0.50000000  0.70378345  0.29621655  1.0
  Au  Au14  1  0.50000000  0.29486059  0.70513941  1.0
  Au  Au15  1  0.20487317  0.29549820  0.29607114  1.0

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