CrPd3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865786 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CrPd3

MP-ID

mp-865786

Elements

Sites

Density

10.4659

g/cm³

Volume

58.90

Å³

Cell a

3.8910

Cell b

3.8908

Cell c

3.8909

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 17)

2θ	d (Å)	I	hkl
22.86	3.8910	2.2	(1,0,0)
22.86	3.8909	2.2	(0,0,1)
22.86	3.8908	2.2	(0,1,0)
32.54	2.7513	1.8	(1,0,1)
32.54	2.7513	1.8	(1,1,0)
32.55	2.7512	1.8	(0,1,1)
40.14	2.2464	100.0	(1,1,1)
46.69	1.9455	16.0	(2,0,0)
46.69	1.9454	16.0	(0,0,2)
46.69	1.9454	16.0	(0,2,0)
68.17	1.3757	9.9	(2,0,2)
68.17	1.3756	9.9	(2,2,0)
68.17	1.3756	9.9	(0,2,2)
82.16	1.1732	11.7	(3,1,1)
82.16	1.1731	11.7	(1,1,3)
82.17	1.1731	11.7	(1,3,1)
86.69	1.1232	10.4	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.12719

eV/atom

Energy/atom

-21.11587

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1159

eV/atom

Volume/atom

14.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9202

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.049570

μB/Å³

Elastic Properties

K_VRH

152.758

GPa

G_VRH

66.576

GPa

Young's Modulus E

174.393

GPa

Poisson Ratio ν

0.310

Pugh Ratio K/G

2.294

Vickers Hardness Est.

5.824

GPa

Ductility

Brittle

Anisotropy

0.969

Lame λ

108.374

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

0.721

Family

Binary Alloy

Matrix Element

Pd · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9690

Homogeneous Poisson ν

0.3100

Debye Temperature

342.5

Sound Velocity

2,820.7

m/s

Homogeneity

0.3100

Related Tasks

Related computation task IDs (5)

aaachyhe aaadurzu aaaelgcq aaaetgry aaafcuhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865786

Reference Citation

The crystal structure and related material properties of CrPd3 were obtained from the Materials Project database (MP-ID: mp-865786, 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_CrPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89097501
_cell_length_b   3.89080869
_cell_length_c   3.89087018
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd3
_chemical_formula_sum   'Cr1 Pd3'
_cell_volume   58.90403688
_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
  Cr  Cr0  1  -0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0

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