Cu3Pd

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672265 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Cu3Pd

MP-ID

mp-672265

Elements

Sites

Density

9.9690

g/cm³

Volume

346.37

Å³

Cell a

3.6838

Cell b

3.6838

Cell c

25.5237

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
24.41	3.6462	3.5	(0,0,7)
24.41	3.6460	2.8	(1,0,1)
24.41	3.6460	2.8	(0,1,1)
34.43	2.6048	1.4	(1,-1,0)
34.43	2.6048	1.4	(1,1,0)
42.66	2.1195	50.0	(1,-1,7)
42.66	2.1195	50.0	(1,1,7)
42.66	2.1195	100.0	(1,1,-7)
49.49	1.8419	31.8	(2,0,0)
49.49	1.8419	31.8	(0,2,0)
50.03	1.8231	30.7	(0,0,14)
72.59	1.3024	9.4	(2,-2,0)
72.59	1.3024	9.4	(2,2,0)
73.02	1.2957	9.2	(2,0,14)
73.02	1.2957	18.4	(2,0,-14)
73.02	1.2957	9.2	(0,2,14)
88.01	1.1097	5.6	(3,-1,7)
88.01	1.1097	5.6	(3,1,7)
88.01	1.1097	5.6	(3,-1,-7)
88.01	1.1097	5.6	(3,1,-7)
88.01	1.1097	5.6	(1,-3,7)
88.01	1.1097	5.6	(1,-3,-7)
88.01	1.1097	5.6	(1,3,-7)
88.01	1.1097	5.6	(1,3,7)

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Energy Properties

Formation Energy/atom

-0.09953

eV/atom

Energy/atom

-13.97475

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9747

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

6.9286

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

152.324

GPa

G_VRH

65.218

GPa

Young's Modulus E

171.218

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.336

Vickers Hardness Est.

5.539

GPa

Ductility

Brittle

Anisotropy

0.695

Lame λ

108.845

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

0.886

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6950

Homogeneous Poisson ν

0.3130

Debye Temperature

368.3

Sound Velocity

2,861.6

m/s

Homogeneity

0.3130

Related Tasks

Related computation task IDs (4)

aaadmflt aaadunuc aaaekvwe aaaetbyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672265

Reference Citation

The crystal structure and related material properties of Cu3Pd were obtained from the Materials Project database (MP-ID: mp-672265, 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_Cu3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68380108
_cell_length_b   3.68379703
_cell_length_c   25.52371049
_cell_angle_alpha   90.00002485
_cell_angle_beta   89.99996611
_cell_angle_gamma   90.00003142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Pd
_chemical_formula_sum   'Cu21 Pd7'
_cell_volume   346.36633493
_cell_formula_units_Z   7
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  0.50000000  0.00000000  0.14294985  1.0
  Cu  Cu1  1  0.49999900  0.49999900  0.92867767  1.0
  Cu  Cu2  1  0.00000200  0.00000000  0.64317118  1.0
  Cu  Cu3  1  0.50000100  0.49999900  0.78573768  1.0
  Cu  Cu4  1  0.49999900  0.00000100  0.28561829  1.0
  Cu  Cu5  1  0.99999900  0.49999900  0.71437635  1.0
  Cu  Cu6  1  0.50000100  -0.00000000  0.85706122  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.07134339  1.0
  Cu  Cu8  1  0.50000100  0.00000100  0.57157281  1.0
  Cu  Cu9  1  0.00000100  0.50000000  0.14294885  1.0
  Cu  Cu10  1  0.00000100  0.49999900  0.42841168  1.0
  Cu  Cu11  1  0.49999900  0.99999900  0.71437635  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.85706222  1.0
  Cu  Cu13  1  0.00000000  0.50000200  0.57156981  1.0
  Cu  Cu14  1  0.99999800  0.99999900  0.35682292  1.0
  Cu  Cu15  1  0.50000000  0.00000000  0.42840968  1.0
  Cu  Cu16  1  0.50000100  0.50000100  0.21426653  1.0
  Cu  Cu17  1  0.99999900  0.50000000  0.28561829  1.0
  Cu  Cu18  1  0.00000100  0.00000100  0.49998738  1.0
  Cu  Cu19  1  -0.00000000  0.50000000  0.00001074  1.0
  Cu  Cu20  1  0.49999900  0.99999900  0.00001074  1.0
  Pd  Pd21  1  0.49999900  0.50000000  0.35680504  1.0
  Pd  Pd22  1  0.99999900  0.00000100  0.92838962  1.0
  Pd  Pd23  1  0.50000100  0.50000000  0.64318589  1.0
  Pd  Pd24  1  0.00000100  0.99999900  0.78549754  1.0
  Pd  Pd25  1  0.50000000  0.50000100  0.49999374  1.0
  Pd  Pd26  1  -0.00000000  0.00000000  0.07162223  1.0
  Pd  Pd27  1  0.00000100  0.00000000  0.21450432  1.0

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