ScCuPd2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973133 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScCuPd2

MP-ID

mp-973133

Elements

Sites

Density

8.7112

g/cm³

Volume

61.25

Å³

Cell a

4.4250

Cell b

4.4245

Cell c

4.4245

α Angle

60.01

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 24)

2θ	d (Å)	I	hkl
24.64	3.6128	2.0	(1,0,0)
24.64	3.6128	2.0	(0,1,0)
24.64	3.6128	2.0	(0,0,1)
24.64	3.6127	2.0	(1,1,1)
28.53	3.1290	25.4	(1,1,0)
28.53	3.1290	25.4	(1,0,1)
28.53	3.1282	25.4	(0,1,1)
40.78	2.2125	100.0	(0,1,-1)
40.78	2.2125	100.0	(2,1,1)
40.79	2.2123	100.0	(1,0,-1)
40.79	2.2123	100.0	(1,-1,0)
40.79	2.2123	100.0	(1,2,1)
40.79	2.2122	100.0	(1,1,2)
50.53	1.8064	5.4	(2,0,0)
50.53	1.8064	5.4	(0,2,0)
50.53	1.8064	5.4	(0,0,2)
50.53	1.8064	5.4	(2,2,2)
59.04	1.5645	32.2	(2,2,0)
59.05	1.5645	32.2	(2,0,2)
59.06	1.5641	32.2	(0,2,2)
66.86	1.3993	2.4	(1,2,-1)
66.86	1.3993	2.4	(3,2,1)
66.86	1.3993	2.4	(1,-1,2)
66.86	1.3993	2.4	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.63032

eV/atom

Energy/atom

-17.67187

eV/atom

Energy above Hull

0.0332

eV/atom

Uncorrected Energy

-17.6719

eV/atom

Volume/atom

15.31

Å³

c/a Ratio

0.9999

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

127.319

GPa

G_VRH

285.597

GPa

Young's Modulus E

490.233

GPa

Poisson Ratio ν

-0.142

Pugh Ratio K/G

0.446

Vickers Hardness Est.

137.654

GPa

Ductility

Ductile

Anisotropy

-4.844

Lame λ

-63.079

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

0.2816

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3430

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.487

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-4.8440

Homogeneous Poisson ν

-0.1420

Debye Temperature

737.1

Sound Velocity

6,149.7

m/s

Homogeneity

-0.1420

Related Tasks

Related computation task IDs (5)

aaadnzjj aaadtnfg aaaegtsy aaaetdyp aaafjbcq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973133

Reference Citation

The crystal structure and related material properties of ScCuPd2 were obtained from the Materials Project database (MP-ID: mp-973133, 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_ScCuPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42504264
_cell_length_b   4.42452957
_cell_length_c   4.42447855
_cell_angle_alpha   60.00848080
_cell_angle_beta   59.99728277
_cell_angle_gamma   59.99621649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuPd2
_chemical_formula_sum   'Sc1 Cu1 Pd2'
_cell_volume   61.25452049
_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
  Sc  Sc0  1  0.74999822  0.75000063  0.75000111  1.0
  Cu  Cu1  1  0.25000170  0.25000017  0.24999648  1.0
  Pd  Pd2  1  0.00000001  0.99999633  0.00000169  1.0
  Pd  Pd3  1  0.49999806  0.50000187  0.50000173  1.0

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