Basic Information
Formula
Pd3Au
MP-ID
mp-999298
Elements
2
Sites
4
Density
13.7240
g/cm³
Volume
62.46
ų
Cell a
3.9677
Å
Cell b
3.9677
Å
Cell c
3.9677
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.41 | 3.9677 | 8.6 | (1,0,0) |
| 31.90 | 2.8056 | 7.7 | (1,1,0) |
| 39.33 | 2.2907 | 100.0 | (1,1,1) |
| 45.73 | 1.9838 | 48.7 | (2,0,0) |
| 51.50 | 1.7744 | 4.3 | (2,1,0) |
| 56.84 | 1.6198 | 3.3 | (2,1,1) |
| 66.67 | 1.4028 | 31.3 | (2,2,0) |
| 71.31 | 1.3226 | 2.2 | (2,2,1) |
| 75.82 | 1.2547 | 1.5 | (3,1,0) |
| 80.24 | 1.1963 | 37.4 | (3,1,1) |
| 84.61 | 1.1454 | 11.0 | (2,2,2) |
| 88.94 | 1.1004 | 1.1 | (3,2,0) |
Energy Properties
Formation Energy/atom
-0.04939
eV/atom
Energy/atom
-29.91597
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.9160
eV/atom
Volume/atom
15.62
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
159.176
GPa
GVRH
46.576
GPa
Young's Modulus E
127.311
GPa
Poisson Ratio ν
0.367
Pugh Ratio K/G
3.418
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.934
Lame λ
128.125
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999298
Reference Citation
The crystal structure and related material properties of Pd3Au were obtained from the Materials Project database (MP-ID: mp-999298, 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
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Raw CIF Data
# generated using pymatgen
data_Pd3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96767809
_cell_length_b 3.96767809
_cell_length_c 3.96767809
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd3Au
_chemical_formula_sum 'Pd3 Au1'
_cell_volume 62.46105102
_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
Pd Pd0 1 0.50000000 0.50000000 -0.00000000 1.0
Pd Pd1 1 0.50000000 -0.00000000 0.50000000 1.0
Pd Pd2 1 -0.00000000 0.50000000 0.50000000 1.0
Au Au3 1 0.00000000 -0.00000000 0.00000000 1.0
