ZrPd2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018102 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ZrPd2

MP-ID

mp-1018102

Elements

Sites

Density

9.7789

g/cm³

Volume

51.63

Å³

Cell a

3.4511

Cell b

3.4511

Cell c

4.9749

α Angle

110.29

β Angle

110.29

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 10)

2θ	d (Å)	I	hkl
27.82	3.2064	1.2	(1,0,0)
36.83	2.4403	66.8	(1,1,-1)
40.72	2.2158	100.0	(1,0,1)
53.07	1.7256	22.9	(2,0,-1)
64.48	1.4451	6.1	(0,0,3)
68.98	1.3614	40.5	(2,1,0)
76.63	1.2434	14.7	(1,1,2)
78.37	1.2201	7.0	(2,2,-2)
88.19	1.1079	10.5	(2,0,2)
89.89	1.0913	10.3	(3,1,-2)

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Energy Properties

Formation Energy/atom

-0.79198

eV/atom

Energy/atom

-23.68222

eV/atom

Energy above Hull

0.0119

eV/atom

Uncorrected Energy

-23.6822

eV/atom

Volume/atom

17.21

Å³

c/a Ratio

1.4415

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

145.885

GPa

G_VRH

40.853

GPa

Young's Modulus E

112.095

GPa

Poisson Ratio ν

0.372

Pugh Ratio K/G

3.571

Vickers Hardness Est.

0.952

GPa

Ductility

Brittle

Anisotropy

6.229

Lame λ

118.650

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.695

Family

Binary Alloy

Matrix Element

Pd · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.2290

Homogeneous Poisson ν

0.3720

Debye Temperature

265.7

Sound Velocity

2,304.9

m/s

Homogeneity

0.3720

Related Tasks

Related computation task IDs (5)

aaacinas aaaegwst aaaeupzf aaafanno aaafbymj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018102

Reference Citation

The crystal structure and related material properties of ZrPd2 were obtained from the Materials Project database (MP-ID: mp-1018102, 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_ZrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45109009
_cell_length_b   3.45109009
_cell_length_c   4.97486779
_cell_angle_alpha   110.29491679
_cell_angle_beta   110.29491679
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd2
_chemical_formula_sum   'Zr1 Pd2'
_cell_volume   51.63279668
_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  0.66236617  0.66236617  0.32473233  1.0
  Pd  Pd2  1  0.33763383  0.33763383  0.67526767  1.0

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