InCuPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867308 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

InCuPd2

MP-ID

mp-867308

Elements

Sites

Density

10.5797

g/cm³

Volume

61.40

Å³

Cell a

4.4283

Cell b

4.4283

Cell c

4.4283

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
24.62	3.6157	3.5	(1,1,1)
40.75	2.2141	100.0	(2,1,1)
48.19	1.8882	1.7	(2,2,1)
59.00	1.5656	16.3	(2,2,0)
74.18	1.2783	32.2	(2,-1,-1)
88.27	1.1071	10.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.40447

eV/atom

Energy/atom

-20.24105

eV/atom

Energy above Hull

0.0094

eV/atom

Uncorrected Energy

-20.2411

eV/atom

Volume/atom

15.35

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

148.622

GPa

G_VRH

3.839

GPa

Young's Modulus E

11.419

GPa

Poisson Ratio ν

0.487

Pugh Ratio K/G

38.714

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-11.321

Lame λ

146.063

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8170

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.372%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1849

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.502

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-11.3210

Homogeneous Poisson ν

0.4870

Debye Temperature

82.5

Sound Velocity

689.1

m/s

Homogeneity

0.4870

Related Tasks

Related computation task IDs (5)

aaaciavk aaadwjpq aaaegvne aaaethsn aaafslso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867308

Reference Citation

The crystal structure and related material properties of InCuPd2 were obtained from the Materials Project database (MP-ID: mp-867308, 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_InCuPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42824531
_cell_length_b   4.42824531
_cell_length_c   4.42824531
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCuPd2
_chemical_formula_sum   'In1 Cu1 Pd2'
_cell_volume   61.40164653
_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
  In  In0  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu1  1  0.25000000  0.25000000  0.25000000  1.0
  Pd  Pd2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.50000000  1.0

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