ZrPd3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017543 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrPd3

MP-ID

mp-1017543

Elements

Sites

Density

10.6489

g/cm³

Volume

64.01

Å³

Cell a

4.0002

Cell b

4.0002

Cell c

4.0002

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

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 5)

2θ	d (Å)	I	hkl
39.00	2.3095	100.0	(1,1,1)
45.34	2.0001	48.5	(2,0,0)
66.06	1.4143	30.7	(2,2,0)
79.46	1.2061	35.9	(3,1,1)
83.76	1.1548	10.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.82640

eV/atom

Energy/atom

-23.73418

eV/atom

Energy above Hull

0.0251

eV/atom

Uncorrected Energy

-23.7342

eV/atom

Volume/atom

16.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

170.190

GPa

G_VRH

76.147

GPa

Young's Modulus E

198.793

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.235

Vickers Hardness Est.

6.843

GPa

Ductility

Brittle

Anisotropy

0.283

Lame λ

119.425

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 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

0.705

Family

Binary Alloy

Matrix Element

Pd · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2830

Homogeneous Poisson ν

0.3050

Debye Temperature

353.0

Sound Velocity

2,988.9

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (5)

aaadnqhu aaadumgv aaaempab aaaetrzj aaafsiby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017543

Reference Citation

The crystal structure and related material properties of ZrPd3 were obtained from the Materials Project database (MP-ID: mp-1017543, 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_ZrPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00019122
_cell_length_b   4.00019122
_cell_length_c   4.00019122
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd3
_chemical_formula_sum   'Zr1 Pd3'
_cell_volume   64.00917900
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  -0.00000000  1.0
  Pd  Pd2  1  0.50000000  -0.00000000  0.50000000  1.0
  Pd  Pd3  1  -0.00000000  0.50000000  0.50000000  1.0

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