Cr3PdN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10373 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Cr3PdN

MP-ID

mp-10373

Elements

Sites

Density

8.1066

g/cm³

Volume

56.62

Å³

Cell a

3.8399

Cell b

3.8399

Cell c

3.8399

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 11)

2θ	d (Å)	I	hkl
23.16	3.8399	7.6	(1,0,0)
32.99	2.7152	19.1	(1,1,0)
40.70	2.2170	100.0	(1,1,1)
47.35	1.9200	56.7	(2,0,0)
53.35	1.7173	4.4	(2,1,0)
58.91	1.5677	7.1	(2,1,1)
69.20	1.3576	32.8	(2,2,0)
74.07	1.2800	2.4	(3,0,0)
78.82	1.2143	3.1	(3,1,0)
83.50	1.1578	32.8	(3,1,1)
88.13	1.1085	11.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.25886

eV/atom

Energy/atom

-15.72071

eV/atom

Energy above Hull

0.0747

eV/atom

Uncorrected Energy

-8.6717

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0674

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001190

μB/Å³

Elastic Properties

K_VRH

1,860.568

GPa

G_VRH

93.487

GPa

Young's Modulus E

275.841

GPa

Poisson Ratio ν

0.475

Pugh Ratio K/G

19.902

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.129

Lame λ

1,798.243

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.769%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5401

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.689

Family

Interstitial Alloy

Matrix Element

Cr · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1290

Homogeneous Poisson ν

0.4750

Debye Temperature

514.4

Sound Velocity

3,880.7

m/s

Homogeneity

0.4750

Related Tasks

Related computation task IDs (5)

aaadmlma aaadsron aaaeuqdl aaaexylv aaafxhed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10373

Reference Citation

The crystal structure and related material properties of Cr3PdN were obtained from the Materials Project database (MP-ID: mp-10373, 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_Cr3PdN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83993300
_cell_length_b   3.83993300
_cell_length_c   3.83993300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3PdN
_chemical_formula_sum   'Cr3 Pd1 N1'
_cell_volume   56.62014019
_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  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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