Basic Information
Formula
Cu2PdAu
MP-ID
mp-862256
Elements
3
Sites
4
Density
12.9251
g/cm³
Volume
55.31
ų
Cell a
4.2764
Å
Cell b
4.2764
Å
Cell c
4.2764
Å
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
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.51 | 3.4919 | 14.6 | (0,1,0) |
| 25.51 | 3.4919 | 14.6 | (1,0,0) |
| 25.51 | 3.4919 | 14.6 | (0,0,1) |
| 25.51 | 3.4916 | 14.6 | (1,1,1) |
| 29.54 | 3.0240 | 37.0 | (0,1,1) |
| 29.54 | 3.0240 | 37.0 | (1,1,0) |
| 29.54 | 3.0240 | 37.0 | (1,0,1) |
| 42.26 | 2.1383 | 100.0 | (1,-1,0) |
| 42.26 | 2.1383 | 100.0 | (1,0,-1) |
| 42.26 | 2.1383 | 100.0 | (0,1,-1) |
| 42.27 | 2.1382 | 100.0 | (1,2,1) |
| 42.27 | 2.1382 | 100.0 | (1,1,2) |
| 42.27 | 2.1382 | 100.0 | (2,1,1) |
| 50.02 | 1.8236 | 2.7 | (1,-1,-1) |
| 50.02 | 1.8236 | 2.7 | (1,-1,1) |
| 50.02 | 1.8236 | 2.7 | (1,1,-1) |
| 50.02 | 1.8235 | 2.7 | (0,2,1) |
| 50.02 | 1.8235 | 2.7 | (0,1,2) |
| 50.02 | 1.8235 | 2.7 | (1,2,0) |
| 50.02 | 1.8235 | 5.3 | (2,1,0) |
| 50.02 | 1.8235 | 2.7 | (1,0,2) |
| 50.02 | 1.8235 | 2.7 | (1,2,2) |
| 50.02 | 1.8235 | 2.7 | (2,2,1) |
| 50.02 | 1.8235 | 2.7 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.11528
eV/atom
Energy/atom
-4.27833
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.9334
eV/atom
Volume/atom
13.83
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
144.311
GPa
GVRH
-15.622
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-9.238
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.843
Lame λ
154.726
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.674
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-862256
Reference Citation
The crystal structure and related material properties of Cu2PdAu were obtained from the Materials Project database (MP-ID: mp-862256, 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_Cu2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27641992
_cell_length_b 4.27642979
_cell_length_c 4.27642113
_cell_angle_alpha 60.00385718
_cell_angle_beta 60.00402812
_cell_angle_gamma 60.00403932
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2PdAu
_chemical_formula_sum 'Cu2 Pd1 Au1'
_cell_volume 55.30524173
_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
Cu Cu0 1 0.50000035 0.50000210 0.49999805 1.0
Cu Cu1 1 0.99999865 0.99999795 -0.00000010 1.0
Pd Pd2 1 0.75000000 0.74999749 0.75000251 1.0
Au Au3 1 0.25000000 0.25000145 0.24999855 1.0
