Pd3Au

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999298 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Pd3Au

MP-ID

mp-999298

Elements

Sites

Density

13.7240

g/cm³

Volume

62.46

Å³

Cell a

3.9677

Cell b

3.9677

Cell c

3.9677

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

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

159.176

GPa

G_VRH

46.576

GPa

Young's Modulus E

127.311

GPa

Poisson Ratio ν

0.367

Pugh Ratio K/G

3.418

Vickers Hardness Est.

1.492

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

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9340

Homogeneous Poisson ν

0.3670

Debye Temperature

247.2

Sound Velocity

2,075.9

m/s

Homogeneity

0.3670

Related Tasks

Related computation task IDs (5)

aaaciroo aaadwjnl aaaehcip aaaettqt aaafckji

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

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